Vibrational Frequencies calculated at MP3/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 |
3187 |
3010 |
11.04 |
|
|
|
| 2 |
A1 |
2857 |
2699 |
18.23 |
|
|
|
| 3 |
A1 |
1514 |
1431 |
46.13 |
|
|
|
| 4 |
A1 |
1297 |
1225 |
4.20 |
|
|
|
| 5 |
B1 |
746 |
704 |
77.38 |
|
|
|
| 6 |
B1 |
626 |
591 |
1.65 |
|
|
|
| 7 |
B2 |
3260 |
3079 |
1.39 |
|
|
|
| 8 |
B2 |
921 |
870 |
42.32 |
|
|
|
| 9 |
B2 |
408 |
385 |
0.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7407.4 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 6997.8 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.