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' |
3456 |
3257 |
10.61 |
|
|
|
| 2 |
A' |
3429 |
3231 |
3.16 |
|
|
|
| 3 |
A' |
1911 |
1801 |
73.13 |
|
|
|
| 4 |
A' |
1502 |
1415 |
35.38 |
|
|
|
| 5 |
A' |
1381 |
1302 |
39.00 |
|
|
|
| 6 |
A' |
1186 |
1117 |
112.40 |
|
|
|
| 7 |
A' |
880 |
830 |
19.20 |
|
|
|
| 8 |
A' |
712 |
670 |
30.56 |
|
|
|
| 9 |
A' |
217 |
205 |
1.89 |
|
|
|
| 10 |
A" |
1050 |
989 |
0.62 |
|
|
|
| 11 |
A" |
863 |
813 |
39.83 |
|
|
|
| 12 |
A" |
502 |
473 |
11.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8544.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8050.7 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.