Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
| 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 |
3895 |
3691 |
39.74 |
|
|
|
| 2 |
A |
3163 |
2996 |
40.74 |
|
|
|
| 3 |
A |
3075 |
2914 |
57.79 |
|
|
|
| 4 |
A |
1571 |
1488 |
1.85 |
|
|
|
| 5 |
A |
1501 |
1422 |
44.13 |
|
|
|
| 6 |
A |
1440 |
1365 |
21.84 |
|
|
|
| 7 |
A |
1309 |
1240 |
7.50 |
|
|
|
| 8 |
A |
1179 |
1117 |
146.73 |
|
|
|
| 9 |
A |
1120 |
1061 |
124.68 |
|
|
|
| 10 |
A |
1075 |
1018 |
56.96 |
|
|
|
| 11 |
A |
553 |
524 |
30.04 |
|
|
|
| 12 |
A |
383 |
363 |
111.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10132.0 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 9599.1 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.