Vibrational Frequencies calculated at CISD/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3251 |
3023 |
24.90 |
|
|
|
2 |
A1 |
1886 |
1754 |
431.62 |
|
|
|
3 |
A1 |
1443 |
1342 |
0.21 |
|
|
|
4 |
A1 |
889 |
826 |
20.02 |
|
|
|
5 |
B1 |
796 |
740 |
81.17 |
|
|
|
6 |
B1 |
444 |
413 |
4.84 |
|
|
|
7 |
B2 |
3343 |
3108 |
3.24 |
|
|
|
8 |
B2 |
978 |
910 |
0.39 |
|
|
|
9 |
B2 |
378 |
352 |
1.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6703.9 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 6233.3 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.