Vibrational Frequencies calculated at CID/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' |
3388 |
3129 |
2.26 |
|
|
|
| 2 |
A' |
3271 |
3021 |
3.02 |
|
|
|
| 3 |
A' |
3086 |
2850 |
83.74 |
|
|
|
| 4 |
A' |
1684 |
1556 |
28.55 |
|
|
|
| 5 |
A' |
1536 |
1419 |
13.22 |
|
|
|
| 6 |
A' |
1480 |
1367 |
7.59 |
|
|
|
| 7 |
A' |
1183 |
1093 |
37.88 |
|
|
|
| 8 |
A' |
1007 |
930 |
5.82 |
|
|
|
| 9 |
A' |
523 |
483 |
16.39 |
|
|
|
| 10 |
A" |
1051 |
971 |
1.68 |
|
|
|
| 11 |
A" |
733 |
677 |
46.61 |
|
|
|
| 12 |
A" |
449 |
415 |
1.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9695.4 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 8955.7 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.