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' |
3172 |
2955 |
19.71 |
|
|
|
2 |
A' |
1587 |
1479 |
1.95 |
|
|
|
3 |
A' |
1380 |
1285 |
96.17 |
|
|
|
4 |
A' |
1100 |
1025 |
122.21 |
|
|
|
5 |
A' |
569 |
530 |
39.08 |
|
|
|
6 |
A' |
262 |
244 |
0.59 |
|
|
|
7 |
A" |
3244 |
3022 |
11.47 |
|
|
|
8 |
A" |
1272 |
1185 |
1.48 |
|
|
|
9 |
A" |
909 |
847 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6747.3 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 6285.8 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.