Vibrational Frequencies calculated at CCSD(T)/6-31G*
| 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 |
3667 |
3528 |
|
|
|
|
| 2 |
A |
3289 |
3164 |
|
|
|
|
| 3 |
A |
3152 |
3032 |
|
|
|
|
| 4 |
A |
1465 |
1410 |
|
|
|
|
| 5 |
A |
1375 |
1323 |
|
|
|
|
| 6 |
A |
1208 |
1162 |
|
|
|
|
| 7 |
A |
1152 |
1108 |
|
|
|
|
| 8 |
A |
826 |
795 |
|
|
|
|
| 9 |
A |
781 |
752 |
|
|
|
|
| 10 |
A |
480 |
461 |
|
|
|
|
| 11 |
A |
281 |
270 |
|
|
|
|
| 12 |
A |
177 |
170 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8925.5 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 8587.2 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.