Vibrational Frequencies calculated at CCSD(T)/6-31+G**
| 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' |
3661 |
3513 |
|
|
|
|
| 2 |
A' |
3497 |
3356 |
|
|
|
|
| 3 |
A' |
2972 |
2852 |
|
|
|
|
| 4 |
A' |
1741 |
1671 |
|
|
|
|
| 5 |
A' |
1437 |
1379 |
|
|
|
|
| 6 |
A' |
1416 |
1359 |
|
|
|
|
| 7 |
A' |
1087 |
1043 |
|
|
|
|
| 8 |
A" |
1160 |
1113 |
|
|
|
|
| 9 |
A" |
808 |
776 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8890.4 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 8531.2 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.