Vibrational Frequencies calculated at MP2/6-311G*
| 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' |
3818 |
3628 |
29.42 |
|
|
|
| 2 |
A' |
3305 |
3141 |
7.88 |
|
|
|
| 3 |
A' |
3248 |
3087 |
6.78 |
|
|
|
| 4 |
A' |
3193 |
3034 |
5.06 |
|
|
|
| 5 |
A' |
1714 |
1628 |
150.32 |
|
|
|
| 6 |
A' |
1475 |
1402 |
16.98 |
|
|
|
| 7 |
A' |
1384 |
1315 |
1.25 |
|
|
|
| 8 |
A' |
1346 |
1279 |
11.40 |
|
|
|
| 9 |
A' |
1151 |
1094 |
197.60 |
|
|
|
| 10 |
A' |
974 |
926 |
8.80 |
|
|
|
| 11 |
A' |
495 |
471 |
13.73 |
|
|
|
| 12 |
A" |
996 |
947 |
50.14 |
|
|
|
| 13 |
A" |
778 |
740 |
73.88 |
|
|
|
| 14 |
A" |
719 |
683 |
0.50 |
|
|
|
| 15 |
A" |
473 |
449 |
125.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12534.6 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 11911.6 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.