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 |
A1 |
3213 |
2990 |
2.87 |
|
|
|
| 2 |
A1 |
1553 |
1445 |
0.08 |
|
|
|
| 3 |
A1 |
614 |
572 |
5.27 |
|
|
|
| 4 |
A1 |
176 |
164 |
0.12 |
|
|
|
| 5 |
A2 |
1192 |
1109 |
0.00 |
|
|
|
| 6 |
B1 |
3294 |
3065 |
0.20 |
|
|
|
| 7 |
B1 |
861 |
801 |
5.82 |
|
|
|
| 8 |
B2 |
1305 |
1214 |
58.80 |
|
|
|
| 9 |
B2 |
699 |
651 |
64.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6454.2 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 6005.7 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.