Vibrational Frequencies calculated at CCD/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' |
3228 |
3083 |
7.30 |
|
|
|
| 2 |
A' |
3108 |
2968 |
12.14 |
|
|
|
| 3 |
A' |
2347 |
2242 |
15.27 |
|
|
|
| 4 |
A' |
1731 |
1654 |
15.46 |
|
|
|
| 5 |
A' |
1519 |
1451 |
12.37 |
|
|
|
| 6 |
A' |
1254 |
1198 |
7.41 |
|
|
|
| 7 |
A' |
947 |
904 |
5.29 |
|
|
|
| 8 |
A' |
639 |
610 |
3.03 |
|
|
|
| 9 |
A' |
257 |
245 |
6.00 |
|
|
|
| 10 |
A" |
1095 |
1046 |
23.12 |
|
|
|
| 11 |
A" |
788 |
753 |
1.01 |
|
|
|
| 12 |
A" |
373 |
356 |
9.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8643.0 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8254.9 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.