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' |
3438 |
3254 |
5.25 |
|
|
|
2 |
A' |
3204 |
3032 |
34.63 |
|
|
|
3 |
A' |
3100 |
2934 |
33.85 |
|
|
|
4 |
A' |
1743 |
1649 |
13.31 |
|
|
|
5 |
A' |
1528 |
1446 |
3.46 |
|
|
|
6 |
A' |
1417 |
1342 |
40.41 |
|
|
|
7 |
A' |
1099 |
1040 |
36.82 |
|
|
|
8 |
A" |
1187 |
1123 |
52.65 |
|
|
|
9 |
A" |
1096 |
1037 |
14.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8905.5 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 8429.1 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.