Vibrational Frequencies calculated at CID/3-21G
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' |
3333 |
3105 |
14.88 |
|
|
|
2 |
A' |
3193 |
2975 |
35.92 |
|
|
|
3 |
A' |
3087 |
2876 |
33.04 |
|
|
|
4 |
A' |
1717 |
1599 |
4.87 |
|
|
|
5 |
A' |
1549 |
1443 |
1.61 |
|
|
|
6 |
A' |
1421 |
1323 |
62.13 |
|
|
|
7 |
A' |
1125 |
1048 |
49.95 |
|
|
|
8 |
A" |
1207 |
1124 |
52.00 |
|
|
|
9 |
A" |
1122 |
1045 |
20.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8876.4 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 8269.2 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.