Vibrational Frequencies calculated at CCSD(T)/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' |
3824 |
3681 |
|
|
|
|
| 2 |
A' |
3453 |
3323 |
|
|
|
|
| 3 |
A' |
1744 |
1679 |
|
|
|
|
| 4 |
A' |
1472 |
1417 |
|
|
|
|
| 5 |
A' |
1216 |
1170 |
|
|
|
|
| 6 |
A' |
954 |
918 |
|
|
|
|
| 7 |
A" |
3537 |
3405 |
|
|
|
|
| 8 |
A" |
1360 |
1309 |
|
|
|
|
| 9 |
A" |
429 |
413 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8993.6 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 8657.3 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.