Vibrational Frequencies calculated at CCSD/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' |
3901 |
3688 |
138.30 |
|
|
|
| 2 |
A' |
3215 |
3040 |
7.69 |
|
|
|
| 3 |
A' |
1836 |
1736 |
309.21 |
|
|
|
| 4 |
A' |
1387 |
1311 |
2.09 |
|
|
|
| 5 |
A' |
1043 |
986 |
158.65 |
|
|
|
| 6 |
A' |
954 |
902 |
17.62 |
|
|
|
| 7 |
A' |
665 |
629 |
74.87 |
|
|
|
| 8 |
A' |
368 |
348 |
15.55 |
|
|
|
| 9 |
A" |
3297 |
3118 |
0.11 |
|
|
|
| 10 |
A" |
806 |
762 |
41.86 |
|
|
|
| 11 |
A" |
632 |
597 |
81.76 |
|
|
|
| 12 |
A" |
333 |
315 |
1.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9218.0 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 8715.6 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.