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' |
3348 |
3131 |
5.54 |
|
|
|
| 2 |
A' |
3310 |
3096 |
2.90 |
|
|
|
| 3 |
A' |
1789 |
1673 |
26.86 |
|
|
|
| 4 |
A' |
1411 |
1320 |
21.11 |
|
|
|
| 5 |
A' |
1294 |
1210 |
9.35 |
|
|
|
| 6 |
A' |
1070 |
1000 |
72.85 |
|
|
|
| 7 |
A' |
783 |
732 |
11.85 |
|
|
|
| 8 |
A' |
632 |
591 |
24.52 |
|
|
|
| 9 |
A' |
200 |
187 |
2.31 |
|
|
|
| 10 |
A" |
968 |
905 |
1.87 |
|
|
|
| 11 |
A" |
803 |
751 |
49.40 |
|
|
|
| 12 |
A" |
453 |
424 |
10.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8030.2 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 7509.8 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.