Vibrational Frequencies calculated at CISD/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3837 |
3598 |
74.94 |
|
|
|
2 |
A |
3622 |
3397 |
40.88 |
|
|
|
3 |
A |
1711 |
1604 |
69.95 |
|
|
|
4 |
A |
1532 |
1437 |
106.58 |
|
|
|
5 |
A |
1257 |
1179 |
159.58 |
|
|
|
6 |
A |
1145 |
1074 |
100.46 |
|
|
|
7 |
A |
708 |
664 |
36.60 |
|
|
|
8 |
A |
635 |
596 |
2.43 |
|
|
|
9 |
A |
508 |
476 |
398.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7477.2 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 7012.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.