Vibrational Frequencies calculated at HF/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' |
3730 |
3515 |
29.58 |
|
|
|
| 2 |
A' |
3361 |
3167 |
5.56 |
|
|
|
| 3 |
A' |
2271 |
2140 |
527.07 |
|
|
|
| 4 |
A' |
1590 |
1498 |
0.57 |
|
|
|
| 5 |
A' |
1262 |
1189 |
43.33 |
|
|
|
| 6 |
A' |
1142 |
1076 |
214.29 |
|
|
|
| 7 |
A' |
860 |
810 |
112.75 |
|
|
|
| 8 |
A' |
519 |
489 |
25.95 |
|
|
|
| 9 |
A" |
3452 |
3253 |
0.05 |
|
|
|
| 10 |
A" |
1113 |
1049 |
1.29 |
|
|
|
| 11 |
A" |
987 |
930 |
73.58 |
|
|
|
| 12 |
A" |
461 |
434 |
0.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10373.6 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 9774.0 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.