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 |
3806 |
3572 |
21.13 |
|
|
|
| 2 |
A |
3111 |
2920 |
56.52 |
|
|
|
| 3 |
A |
1599 |
1501 |
1.49 |
|
|
|
| 4 |
A |
1445 |
1356 |
5.71 |
|
|
|
| 5 |
A |
1249 |
1173 |
0.74 |
|
|
|
| 6 |
A |
1090 |
1023 |
114.83 |
|
|
|
| 7 |
A |
590 |
553 |
107.03 |
|
|
|
| 8 |
A |
420 |
394 |
40.69 |
|
|
|
| 9 |
B |
3805 |
3571 |
34.22 |
|
|
|
| 10 |
B |
3166 |
2971 |
56.93 |
|
|
|
| 11 |
B |
1503 |
1410 |
96.43 |
|
|
|
| 12 |
B |
1424 |
1337 |
24.79 |
|
|
|
| 13 |
B |
1155 |
1084 |
207.45 |
|
|
|
| 14 |
B |
1046 |
982 |
26.52 |
|
|
|
| 15 |
B |
412 |
386 |
215.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12909.2 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 12116.5 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.