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 |
3186 |
3020 |
3.66 |
|
|
|
| 2 |
A1 |
1452 |
1377 |
0.20 |
|
|
|
| 3 |
A1 |
598 |
567 |
4.00 |
|
|
|
| 4 |
A1 |
176 |
167 |
0.09 |
|
|
|
| 5 |
A2 |
1139 |
1080 |
0.00 |
|
|
|
| 6 |
B1 |
3274 |
3103 |
0.32 |
|
|
|
| 7 |
B1 |
826 |
783 |
4.43 |
|
|
|
| 8 |
B2 |
1244 |
1179 |
66.20 |
|
|
|
| 9 |
B2 |
687 |
651 |
68.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6291.2 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 5963.5 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.