Vibrational Frequencies calculated at MP3/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 |
3199 |
3033 |
8.91 |
|
|
|
| 2 |
A1 |
2848 |
2700 |
18.85 |
|
|
|
| 3 |
A1 |
1505 |
1427 |
37.68 |
|
|
|
| 4 |
A1 |
1274 |
1208 |
4.00 |
|
|
|
| 5 |
B1 |
734 |
696 |
70.48 |
|
|
|
| 6 |
B1 |
598 |
567 |
2.08 |
|
|
|
| 7 |
B2 |
3283 |
3112 |
1.30 |
|
|
|
| 8 |
B2 |
921 |
873 |
40.96 |
|
|
|
| 9 |
B2 |
414 |
392 |
1.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7388.4 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 7003.5 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.