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 |
1049 |
977 |
5.30 |
|
|
|
2 |
A |
938 |
874 |
0.13 |
|
|
|
3 |
A |
400 |
373 |
0.32 |
|
|
|
4 |
A |
141 |
131 |
0.29 |
|
|
|
5 |
B |
1049 |
977 |
9.42 |
|
|
|
6 |
B |
516 |
481 |
3.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2046.2 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1906.2 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.