Vibrational Frequencies calculated at QCISD/6-311G**
| 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 |
3870 |
3692 |
55.15 |
|
|
|
| 2 |
A |
1218 |
1162 |
182.05 |
|
|
|
| 3 |
A |
1169 |
1115 |
88.15 |
|
|
|
| 4 |
A |
833 |
794 |
114.66 |
|
|
|
| 5 |
A |
541 |
516 |
74.86 |
|
|
|
| 6 |
A |
438 |
417 |
23.64 |
|
|
|
| 7 |
A |
379 |
362 |
5.79 |
|
|
|
| 8 |
A |
270 |
257 |
93.31 |
|
|
|
| 9 |
B |
3865 |
3688 |
194.01 |
|
|
|
| 10 |
B |
1481 |
1413 |
287.32 |
|
|
|
| 11 |
B |
1182 |
1128 |
98.78 |
|
|
|
| 12 |
B |
894 |
853 |
338.62 |
|
|
|
| 13 |
B |
549 |
523 |
38.23 |
|
|
|
| 14 |
B |
495 |
473 |
56.13 |
|
|
|
| 15 |
B |
324 |
309 |
78.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8752.5 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 8350.8 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.