Vibrational Frequencies calculated at MP3/6-31+G**
| 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' |
3396 |
3160 |
0.55 |
|
|
|
| 2 |
A' |
3240 |
3015 |
7.22 |
|
|
|
| 3 |
A' |
1646 |
1532 |
40.59 |
|
|
|
| 4 |
A' |
1468 |
1366 |
15.03 |
|
|
|
| 5 |
A' |
1281 |
1192 |
25.02 |
|
|
|
| 6 |
A' |
811 |
755 |
263.24 |
|
|
|
| 7 |
A' |
524 |
488 |
7.84 |
|
|
|
| 8 |
A" |
1030 |
958 |
33.16 |
|
|
|
| 9 |
A" |
707 |
658 |
1.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7051.5 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 6561.4 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.