Vibrational Frequencies calculated at CCSD/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' |
3896 |
3896 |
31.04 |
|
|
|
| 2 |
A' |
3278 |
3278 |
10.66 |
|
|
|
| 3 |
A' |
3226 |
3226 |
6.48 |
|
|
|
| 4 |
A' |
3173 |
3173 |
5.67 |
|
|
|
| 5 |
A' |
1730 |
1730 |
141.20 |
|
|
|
| 6 |
A' |
1469 |
1469 |
16.78 |
|
|
|
| 7 |
A' |
1388 |
1388 |
1.98 |
|
|
|
| 8 |
A' |
1340 |
1340 |
6.42 |
|
|
|
| 9 |
A' |
1148 |
1148 |
176.34 |
|
|
|
| 10 |
A' |
970 |
970 |
11.39 |
|
|
|
| 11 |
A' |
491 |
491 |
13.95 |
|
|
|
| 12 |
A" |
996 |
996 |
37.43 |
|
|
|
| 13 |
A" |
801 |
801 |
57.17 |
|
|
|
| 14 |
A" |
712 |
712 |
0.11 |
|
|
|
| 15 |
A" |
432 |
432 |
108.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12525.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12525.3 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.