Vibrational Frequencies calculated at MP2/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 |
2529 |
2401 |
12.65 |
|
|
|
2 |
A1 |
1886 |
1791 |
7.18 |
|
|
|
3 |
A1 |
1028 |
976 |
1.02 |
|
|
|
4 |
A1 |
919 |
873 |
15.64 |
|
|
|
5 |
A2 |
1219 |
1158 |
0.00 |
|
|
|
6 |
B1 |
2546 |
2417 |
31.75 |
|
|
|
7 |
B1 |
857 |
814 |
16.13 |
|
|
|
8 |
B2 |
1519 |
1442 |
515.46 |
|
|
|
9 |
B2 |
1129 |
1072 |
147.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6815.5 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 6471.3 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.