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' |
3305 |
3102 |
8.53 |
|
|
|
| 2 |
A' |
3251 |
3052 |
3.72 |
|
|
|
| 3 |
A' |
3215 |
3018 |
2.36 |
|
|
|
| 4 |
A' |
2754 |
2585 |
13.00 |
|
|
|
| 5 |
A' |
1719 |
1614 |
23.84 |
|
|
|
| 6 |
A' |
1479 |
1388 |
7.19 |
|
|
|
| 7 |
A' |
1352 |
1269 |
1.29 |
|
|
|
| 8 |
A' |
1121 |
1052 |
24.86 |
|
|
|
| 9 |
A' |
935 |
877 |
7.32 |
|
|
|
| 10 |
A' |
729 |
684 |
14.24 |
|
|
|
| 11 |
A' |
392 |
368 |
4.02 |
|
|
|
| 12 |
A" |
1012 |
950 |
27.00 |
|
|
|
| 13 |
A" |
892 |
837 |
40.99 |
|
|
|
| 14 |
A" |
610 |
573 |
11.80 |
|
|
|
| 15 |
A" |
251 |
236 |
19.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11508.5 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 10801.9 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.