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 |
A' |
3309 |
3105 |
1.93 |
|
|
|
| 2 |
A' |
3216 |
3019 |
3.49 |
|
|
|
| 3 |
A' |
2434 |
2284 |
125.56 |
|
|
|
| 4 |
A' |
1530 |
1436 |
1.02 |
|
|
|
| 5 |
A' |
1078 |
1012 |
38.87 |
|
|
|
| 6 |
A' |
1027 |
964 |
1.67 |
|
|
|
| 7 |
A' |
783 |
735 |
0.68 |
|
|
|
| 8 |
A" |
937 |
879 |
49.17 |
|
|
|
| 9 |
A" |
874 |
820 |
35.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7592.9 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7126.7 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.