Vibrational Frequencies calculated at CID/3-21G*
| 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' |
3282 |
3054 |
12.24 |
|
|
|
| 2 |
A' |
3164 |
2944 |
9.80 |
|
|
|
| 3 |
A' |
2375 |
2210 |
13.69 |
|
|
|
| 4 |
A' |
1730 |
1610 |
21.08 |
|
|
|
| 5 |
A' |
1583 |
1473 |
12.59 |
|
|
|
| 6 |
A' |
1285 |
1196 |
4.12 |
|
|
|
| 7 |
A' |
896 |
834 |
3.31 |
|
|
|
| 8 |
A' |
633 |
589 |
4.09 |
|
|
|
| 9 |
A' |
266 |
248 |
7.05 |
|
|
|
| 10 |
A" |
1155 |
1075 |
27.15 |
|
|
|
| 11 |
A" |
818 |
761 |
0.82 |
|
|
|
| 12 |
A" |
402 |
375 |
9.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8795.2 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8183.9 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.