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' |
3433 |
3235 |
3.01 |
|
|
|
2 |
A' |
3305 |
3114 |
13.92 |
|
|
|
3 |
A' |
1936 |
1824 |
111.46 |
|
|
|
4 |
A' |
1603 |
1510 |
18.35 |
|
|
|
5 |
A' |
1358 |
1280 |
17.92 |
|
|
|
6 |
A' |
524 |
494 |
35.33 |
|
|
|
7 |
A' |
454 |
428 |
12.33 |
|
|
|
8 |
A" |
1307 |
1231 |
4.99 |
|
|
|
9 |
A" |
637 |
600 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7279.1 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 6858.4 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.