Vibrational Frequencies calculated at MP3/daug-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 |
3199 |
3199 |
22.89 |
|
|
|
| 2 |
A1 |
1840 |
1840 |
386.21 |
|
|
|
| 3 |
A1 |
1409 |
1409 |
0.00 |
|
|
|
| 4 |
A1 |
877 |
877 |
13.48 |
|
|
|
| 5 |
B1 |
738 |
738 |
71.82 |
|
|
|
| 6 |
B1 |
420 |
420 |
6.25 |
|
|
|
| 7 |
B2 |
3290 |
3290 |
3.27 |
|
|
|
| 8 |
B2 |
955 |
955 |
1.21 |
|
|
|
| 9 |
B2 |
362 |
362 |
2.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6545.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6545.2 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.