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' |
3579 |
3331 |
4.20 |
|
|
|
2 |
A' |
3380 |
3145 |
1.42 |
|
|
|
3 |
A' |
1749 |
1627 |
18.66 |
|
|
|
4 |
A' |
1431 |
1332 |
21.97 |
|
|
|
5 |
A' |
1163 |
1083 |
151.22 |
|
|
|
6 |
A' |
956 |
890 |
8.53 |
|
|
|
7 |
A" |
3471 |
3230 |
6.23 |
|
|
|
8 |
A" |
1300 |
1210 |
0.05 |
|
|
|
9 |
A" |
405 |
377 |
236.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8717.5 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8111.7 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.