Vibrational Frequencies calculated at CID/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' |
3851 |
3578 |
49.37 |
|
|
|
| 2 |
A' |
3718 |
3455 |
92.97 |
|
|
|
| 3 |
A' |
3206 |
2979 |
23.51 |
|
|
|
| 4 |
A' |
1754 |
1629 |
210.76 |
|
|
|
| 5 |
A' |
1544 |
1435 |
247.30 |
|
|
|
| 6 |
A' |
1369 |
1272 |
232.11 |
|
|
|
| 7 |
A' |
1207 |
1122 |
41.95 |
|
|
|
| 8 |
A' |
933 |
867 |
30.15 |
|
|
|
| 9 |
A' |
455 |
423 |
1.37 |
|
|
|
| 10 |
A" |
1007 |
935 |
35.19 |
|
|
|
| 11 |
A" |
640 |
595 |
5.04 |
|
|
|
| 12 |
A" |
282 |
262 |
268.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9983.5 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 9275.7 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.