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 |
3862 |
3706 |
|
|
|
|
| 2 |
A |
3221 |
3091 |
|
|
|
|
| 3 |
A |
3117 |
2991 |
|
|
|
|
| 4 |
A |
1573 |
1510 |
|
|
|
|
| 5 |
A |
1466 |
1407 |
|
|
|
|
| 6 |
A |
1408 |
1351 |
|
|
|
|
| 7 |
A |
1274 |
1223 |
|
|
|
|
| 8 |
A |
1155 |
1108 |
|
|
|
|
| 9 |
A |
1078 |
1035 |
|
|
|
|
| 10 |
A |
1006 |
965 |
|
|
|
|
| 11 |
A |
538 |
517 |
|
|
|
|
| 12 |
A |
398 |
382 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10048.6 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 9642.6 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.