Vibrational Frequencies calculated at CCD/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' |
3277 |
3102 |
2.60 |
|
|
|
| 2 |
A' |
3185 |
3015 |
4.24 |
|
|
|
| 3 |
A' |
2403 |
2275 |
123.30 |
|
|
|
| 4 |
A' |
1521 |
1439 |
1.05 |
|
|
|
| 5 |
A' |
1071 |
1014 |
38.58 |
|
|
|
| 6 |
A' |
1021 |
967 |
2.63 |
|
|
|
| 7 |
A' |
780 |
739 |
0.70 |
|
|
|
| 8 |
A" |
928 |
878 |
49.90 |
|
|
|
| 9 |
A" |
864 |
818 |
30.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7525.6 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 7123.0 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.