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' |
3142 |
2927 |
34.60 |
|
|
|
2 |
A' |
1796 |
1673 |
350.37 |
|
|
|
3 |
A' |
1381 |
1287 |
106.88 |
|
|
|
4 |
A' |
629 |
586 |
138.74 |
|
|
|
5 |
A' |
354 |
330 |
9.28 |
|
|
|
6 |
A" |
942 |
878 |
5.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4122.0 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3840.0 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.