Vibrational Frequencies calculated at MP3/6-31G*
| 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 |
3102 |
2912 |
0.11 |
|
|
|
| 2 |
A1 |
2000 |
1877 |
6.92 |
|
|
|
| 3 |
A1 |
1461 |
1371 |
15.50 |
|
|
|
| 4 |
B1 |
1152 |
1081 |
32.59 |
|
|
|
| 5 |
B2 |
3169 |
2975 |
13.33 |
|
|
|
| 6 |
B2 |
1000 |
938 |
8.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5941.8 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 5577.0 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.