Vibrational Frequencies calculated at MP3=FULL/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' |
3328 |
3101 |
7.08 |
|
|
|
| 2 |
A' |
3201 |
2982 |
13.84 |
|
|
|
| 3 |
A' |
3092 |
2880 |
20.37 |
|
|
|
| 4 |
A' |
1526 |
1422 |
5.43 |
|
|
|
| 5 |
A' |
1456 |
1357 |
1.16 |
|
|
|
| 6 |
A' |
1163 |
1084 |
1.07 |
|
|
|
| 7 |
A' |
1118 |
1042 |
0.87 |
|
|
|
| 8 |
A' |
814 |
758 |
6.45 |
|
|
|
| 9 |
A" |
3157 |
2941 |
19.52 |
|
|
|
| 10 |
A" |
1517 |
1413 |
6.35 |
|
|
|
| 11 |
A" |
1037 |
967 |
0.68 |
|
|
|
| 12 |
A" |
217 |
202 |
31.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10813.3 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 10073.7 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.