Vibrational Frequencies calculated at MP2=FULL/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 |
3182 |
3021 |
1.71 |
|
|
|
| 2 |
A1 |
1461 |
1387 |
0.00 |
|
|
|
| 3 |
A1 |
614 |
583 |
3.06 |
|
|
|
| 4 |
A1 |
177 |
168 |
0.09 |
|
|
|
| 5 |
A2 |
1144 |
1086 |
0.00 |
|
|
|
| 6 |
B1 |
3246 |
3082 |
1.91 |
|
|
|
| 7 |
B1 |
826 |
784 |
4.28 |
|
|
|
| 8 |
B2 |
1234 |
1171 |
58.94 |
|
|
|
| 9 |
B2 |
705 |
669 |
70.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6294.3 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5975.8 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.