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allene_out.txt
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Number of atoms: 7
Input Cartesian coordinates:
6 0.000000000000 0.000000000000 1.889725988579
6 2.551130084582 0.000000000000 1.889725988579
6 -2.551130084582 0.000000000000 1.889725988579
1 3.495993078871 1.157216106424 0.732509882155
1 3.495993078871 -1.157216106424 3.046942095003
1 -3.495993078871 -1.157216106424 0.732509882155
1 -3.495993078871 1.157216106424 3.046942095003
Interatomic distances (bohr):
1 0 2.55113
2 0 2.55113
2 1 5.10226
3 0 3.86009
3 1 1.88973
3 2 6.26466
4 0 3.86009
4 1 1.88973
4 2 6.26466
4 3 3.27310
5 0 3.86009
5 1 6.26466
5 2 1.88973
5 3 7.36508
5 4 7.36508
6 0 3.86009
6 1 6.26466
6 2 1.88973
6 3 7.36508
6 4 7.36508
6 5 3.27310
Bond angles:
0- 1- 3 120.000000
0- 1- 4 120.000000
0- 2- 5 120.000000
0- 2- 6 120.000000
0- 3- 4 64.914680
0- 5- 6 64.914680
1- 3- 4 30.000000
2- 5- 6 30.000000
Out-of-plane angles:
0- 4- 1- 3 -0.000000
0- 6- 2- 5 0.000000
0- 4- 3- 1 0.000000
0- 3- 4- 1 0.000000
0- 6- 5- 2 0.000000
0- 5- 6- 2 0.000000
1- 3- 0- 2 -0.000000
1- 4- 0- 2 0.000000
1- 4- 0- 3 0.000000
1- 5- 0- 2 0.000000
1- 5- 0- 3 18.315170
1- 5- 0- 4 -18.315170
1- 6- 0- 2 0.000000
1- 6- 0- 3 -18.315170
1- 6- 0- 4 18.315170
1- 6- 0- 5 0.000000
1- 4- 3- 0 0.000000
1- 3- 4- 0 0.000000
2- 3- 0- 1 0.000000
2- 4- 0- 1 -0.000000
2- 4- 0- 3 -0.000000
2- 5- 0- 1 0.000000
2- 5- 0- 3 -18.315170
2- 5- 0- 4 18.315170
2- 6- 0- 1 0.000000
2- 6- 0- 3 18.315170
2- 6- 0- 4 -18.315170
2- 6- 0- 5 0.000000
2- 6- 5- 0 0.000000
2- 5- 6- 0 0.000000
3- 2- 0- 1 0.000000
3- 4- 0- 1 0.000000
3- 4- 0- 2 0.000000
3- 5- 0- 1 -25.085320
3- 5- 0- 2 25.085320
3- 5- 0- 4 -34.694952
3- 6- 0- 1 25.085320
3- 6- 0- 2 -25.085320
3- 6- 0- 4 34.694952
3- 6- 0- 5 -25.085320
3- 4- 1- 0 0.000000
3- 1- 4- 0 0.000000
4- 2- 0- 1 0.000000
4- 3- 0- 1 0.000000
4- 3- 0- 2 0.000000
4- 5- 0- 1 25.085320
4- 5- 0- 2 -25.085320
4- 5- 0- 3 34.694952
4- 6- 0- 1 -25.085320
4- 6- 0- 2 25.085320
4- 6- 0- 3 -34.694952
4- 6- 0- 5 25.085320
4- 3- 1- 0 0.000000
4- 1- 3- 0 0.000000
5- 2- 0- 1 0.000000
5- 3- 0- 1 25.085320
5- 3- 0- 2 -25.085320
5- 4- 0- 1 -25.085320
5- 4- 0- 2 25.085320
5- 4- 0- 3 -25.085320
5- 6- 0- 1 0.000000
5- 6- 0- 2 0.000000
5- 6- 0- 3 34.694952
5- 6- 0- 4 -34.694952
5- 6- 2- 0 0.000000
5- 2- 6- 0 0.000000
6- 2- 0- 1 0.000000
6- 3- 0- 1 -25.085320
6- 3- 0- 2 25.085320
6- 4- 0- 1 25.085320
6- 4- 0- 2 -25.085320
6- 4- 0- 3 25.085320
6- 5- 0- 1 0.000000
6- 5- 0- 2 0.000000
6- 5- 0- 3 -34.694952
6- 5- 0- 4 34.694952
6- 5- 2- 0 0.000000
6- 2- 5- 0 0.000000
Torsional angles:
4- 3- 1- 0 180.000000
6- 5- 2- 0 180.000000
Molecular center of mass: 0.00000000 0.00000000 1.88972599
Moment of inertia tensor:
1 2 3
1 10.7970237 0.0000000 0.0000000
2 0.0000000 210.8672829 0.0000000
3 0.0000000 0.0000000 210.8672829
Principal moments of inertia (amu * bohr^2):
10.797024 210.867283 210.867283
Principal moments of inertia (amu * AA^2):
3.023475 59.048862 59.048862
Principal moments of inertia (g * cm^2):
5.020602e-40 9.805301e-39 9.805301e-39
Molecule is a prolate symmetric top.
Rotational constants (MHz):
A = 167151.728 B = 8558.659 C = 8558.659
Rotational constants (cm-1):
A = 5.5756 B = 0.2855 C = 0.2855