Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ
| 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 |
3170 |
3013 |
3.66 |
|
|
|
| 2 |
A1 |
1443 |
1372 |
0.18 |
|
|
|
| 3 |
A1 |
603 |
573 |
3.90 |
|
|
|
| 4 |
A1 |
177 |
169 |
0.08 |
|
|
|
| 5 |
A2 |
1135 |
1079 |
0.00 |
|
|
|
| 6 |
B1 |
3263 |
3102 |
0.61 |
|
|
|
| 7 |
B1 |
824 |
783 |
4.84 |
|
|
|
| 8 |
B2 |
1234 |
1173 |
63.55 |
|
|
|
| 9 |
B2 |
690 |
656 |
74.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6270.0 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 5959.0 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.