Vibrational Frequencies calculated at QCISD/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 |
1399 |
1345 |
222.56 |
|
|
|
| 2 |
A1 |
828 |
795 |
37.36 |
|
|
|
| 3 |
A1 |
685 |
658 |
2.08 |
|
|
|
| 4 |
A1 |
563 |
541 |
48.66 |
|
|
|
| 5 |
A1 |
167 |
161 |
0.12 |
|
|
|
| 6 |
A2 |
555 |
533 |
0.00 |
|
|
|
| 7 |
B1 |
1008 |
969 |
224.78 |
|
|
|
| 8 |
B1 |
552 |
530 |
40.75 |
|
|
|
| 9 |
B1 |
275 |
264 |
0.63 |
|
|
|
| 10 |
B2 |
991 |
952 |
405.01 |
|
|
|
| 11 |
B2 |
630 |
605 |
56.41 |
|
|
|
| 12 |
B2 |
545 |
524 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4097.5 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3938.1 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.