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 |
A' |
3946 |
3727 |
46.90 |
|
|
|
| 2 |
A' |
3525 |
3330 |
0.41 |
|
|
|
| 3 |
A' |
1702 |
1608 |
15.50 |
|
|
|
| 4 |
A' |
1446 |
1366 |
28.73 |
|
|
|
| 5 |
A' |
1182 |
1117 |
133.46 |
|
|
|
| 6 |
A' |
1001 |
946 |
10.43 |
|
|
|
| 7 |
A" |
3606 |
3407 |
1.17 |
|
|
|
| 8 |
A" |
1363 |
1288 |
0.15 |
|
|
|
| 9 |
A" |
420 |
397 |
174.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9095.7 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 8592.7 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.