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' |
3302 |
3076 |
4.40 |
|
|
|
2 |
A' |
3176 |
2959 |
3.05 |
|
|
|
3 |
A' |
1659 |
1546 |
2.56 |
|
|
|
4 |
A' |
1520 |
1416 |
5.21 |
|
|
|
5 |
A' |
1261 |
1175 |
6.97 |
|
|
|
6 |
A' |
629 |
586 |
7.83 |
|
|
|
7 |
A' |
413 |
385 |
3.12 |
|
|
|
8 |
A" |
1159 |
1080 |
22.04 |
|
|
|
9 |
A" |
626 |
583 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6872.8 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 6402.7 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.