Vibrational Frequencies calculated at MP2=FULL/6-31G
| 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 |
3249 |
3087 |
22.58 |
|
|
|
| 2 |
A1 |
2305 |
2190 |
263.12 |
|
|
|
| 3 |
A1 |
1474 |
1400 |
24.70 |
|
|
|
| 4 |
A1 |
1098 |
1044 |
5.70 |
|
|
|
| 5 |
B1 |
484 |
460 |
19.41 |
|
|
|
| 6 |
B1 |
240 |
228 |
208.92 |
|
|
|
| 7 |
B2 |
3389 |
3220 |
0.35 |
|
|
|
| 8 |
B2 |
1164 |
1106 |
0.79 |
|
|
|
| 9 |
B2 |
419 |
398 |
0.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6911.2 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 6566.4 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.