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' |
3371 |
3164 |
0.24 |
|
|
|
| 2 |
A' |
3218 |
3020 |
8.37 |
|
|
|
| 3 |
A' |
1609 |
1510 |
50.60 |
|
|
|
| 4 |
A' |
1448 |
1359 |
25.44 |
|
|
|
| 5 |
A' |
1283 |
1204 |
31.29 |
|
|
|
| 6 |
A' |
855 |
803 |
319.71 |
|
|
|
| 7 |
A' |
537 |
504 |
7.12 |
|
|
|
| 8 |
A" |
970 |
910 |
40.48 |
|
|
|
| 9 |
A" |
719 |
674 |
1.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7004.2 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 6574.2 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.