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 |
1884 |
1811 |
231.32 |
|
|
|
| 2 |
A1 |
1123 |
1080 |
127.36 |
|
|
|
| 3 |
A1 |
766 |
736 |
74.11 |
|
|
|
| 4 |
A1 |
680 |
653 |
110.11 |
|
|
|
| 5 |
B1 |
705 |
677 |
46.95 |
|
|
|
| 6 |
B1 |
284 |
273 |
76.62 |
|
|
|
| 7 |
B2 |
1161 |
1116 |
199.92 |
|
|
|
| 8 |
B2 |
637 |
612 |
81.16 |
|
|
|
| 9 |
B2 |
523 |
503 |
13.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3881.8 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3730.8 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.