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' |
3731 |
3592 |
|
|
|
|
| 2 |
A' |
3595 |
3461 |
|
|
|
|
| 3 |
A' |
3100 |
2984 |
|
|
|
|
| 4 |
A' |
1699 |
1635 |
|
|
|
|
| 5 |
A' |
1487 |
1431 |
|
|
|
|
| 6 |
A' |
1326 |
1277 |
|
|
|
|
| 7 |
A' |
1164 |
1120 |
|
|
|
|
| 8 |
A' |
892 |
859 |
|
|
|
|
| 9 |
A' |
437 |
421 |
|
|
|
|
| 10 |
A" |
940 |
905 |
|
|
|
|
| 11 |
A" |
607 |
585 |
|
|
|
|
| 12 |
A" |
32 |
31 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9505.2 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 9149.7 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.