Vibrational Frequencies calculated at CISD/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' |
3277 |
3084 |
12.26 |
|
|
|
| 2 |
A' |
3158 |
2973 |
10.50 |
|
|
|
| 3 |
A' |
2361 |
2222 |
14.55 |
|
|
|
| 4 |
A' |
1723 |
1622 |
23.51 |
|
|
|
| 5 |
A' |
1579 |
1487 |
14.42 |
|
|
|
| 6 |
A' |
1282 |
1207 |
3.97 |
|
|
|
| 7 |
A' |
893 |
841 |
3.35 |
|
|
|
| 8 |
A' |
631 |
594 |
4.18 |
|
|
|
| 9 |
A' |
266 |
250 |
7.05 |
|
|
|
| 10 |
A" |
1154 |
1087 |
26.31 |
|
|
|
| 11 |
A" |
815 |
767 |
0.79 |
|
|
|
| 12 |
A" |
401 |
378 |
9.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8769.9 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 8255.1 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.