Vibrational Frequencies calculated at MP4/3-21G
| 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 |
3130 |
3035 |
|
|
|
|
| 2 |
A1 |
2193 |
2127 |
|
|
|
|
| 3 |
A1 |
1473 |
1428 |
|
|
|
|
| 4 |
A1 |
945 |
916 |
|
|
|
|
| 5 |
A1 |
898 |
871 |
|
|
|
|
| 6 |
A2 |
738 |
716 |
|
|
|
|
| 7 |
B1 |
811 |
787 |
|
|
|
|
| 8 |
B1 |
366 |
355 |
|
|
|
|
| 9 |
B2 |
3226 |
3129 |
|
|
|
|
| 10 |
B2 |
2218 |
2151 |
|
|
|
|
| 11 |
B2 |
884 |
857 |
|
|
|
|
| 12 |
B2 |
486 |
471 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8684.1 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 8421.9 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.