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 |
Ag |
1664 |
1613 |
12.01 |
|
|
|
| 2 |
Ag |
250 |
243 |
78.39 |
|
|
|
| 3 |
Ag |
148 |
143 |
78.91 |
|
|
|
| 4 |
Au |
58 |
57 |
78.92 |
|
|
|
| 5 |
B1u |
616 |
597 |
13.44 |
|
|
|
| 6 |
B1u |
188 |
182 |
60.32 |
|
|
|
| 7 |
B2g |
598 |
580 |
12.11 |
|
|
|
| 8 |
B2u |
757 |
733 |
13.09 |
|
|
|
| 9 |
B2u |
124 |
120 |
68.35 |
|
|
|
| 10 |
B3g |
910 |
882 |
12.20 |
|
|
|
| 11 |
B3g |
219 |
212 |
73.39 |
|
|
|
| 12 |
B3u |
270 |
262 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2900.2 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2810.9 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.