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 |
3860 |
3695 |
28.58 |
|
|
|
| 2 |
A |
3264 |
3125 |
21.74 |
|
|
|
| 3 |
A |
3120 |
2987 |
26.18 |
|
|
|
| 4 |
A |
1515 |
1450 |
9.40 |
|
|
|
| 5 |
A |
1413 |
1353 |
42.39 |
|
|
|
| 6 |
A |
1220 |
1168 |
91.08 |
|
|
|
| 7 |
A |
1094 |
1047 |
45.52 |
|
|
|
| 8 |
A |
721 |
690 |
61.84 |
|
|
|
| 9 |
A |
471 |
451 |
114.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8339.0 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 7983.8 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.