Vibrational Frequencies calculated at MP2/CEP-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' |
3300 |
3133 |
14.30 |
|
|
|
| 2 |
A' |
3235 |
3072 |
7.19 |
|
|
|
| 3 |
A' |
3195 |
3033 |
3.91 |
|
|
|
| 4 |
A' |
2755 |
2616 |
8.44 |
|
|
|
| 5 |
A' |
1660 |
1576 |
27.79 |
|
|
|
| 6 |
A' |
1439 |
1366 |
9.54 |
|
|
|
| 7 |
A' |
1308 |
1242 |
1.58 |
|
|
|
| 8 |
A' |
1086 |
1031 |
28.71 |
|
|
|
| 9 |
A' |
910 |
864 |
7.89 |
|
|
|
| 10 |
A' |
729 |
692 |
18.62 |
|
|
|
| 11 |
A' |
378 |
359 |
4.31 |
|
|
|
| 12 |
A" |
976 |
927 |
53.92 |
|
|
|
| 13 |
A" |
798 |
758 |
68.03 |
|
|
|
| 14 |
A" |
591 |
561 |
11.99 |
|
|
|
| 15 |
A" |
251 |
239 |
27.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11305.4 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 10733.4 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.