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 |
A |
3924 |
3719 |
54.00 |
|
|
|
| 2 |
A |
3312 |
3139 |
20.48 |
|
|
|
| 3 |
A |
3168 |
3002 |
24.35 |
|
|
|
| 4 |
A |
1514 |
1436 |
17.37 |
|
|
|
| 5 |
A |
1407 |
1334 |
33.68 |
|
|
|
| 6 |
A |
1247 |
1182 |
101.46 |
|
|
|
| 7 |
A |
1081 |
1025 |
40.51 |
|
|
|
| 8 |
A |
714 |
677 |
47.54 |
|
|
|
| 9 |
A |
450 |
427 |
91.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8408.1 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 7970.1 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.