Vibrational Frequencies calculated at CCSD=FULL/TZVP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3197 |
3029 |
14.00 |
|
|
|
| 2 |
A1 |
1835 |
1739 |
330.96 |
|
|
|
| 3 |
A1 |
1430 |
1355 |
0.02 |
|
|
|
| 4 |
A1 |
855 |
810 |
14.84 |
|
|
|
| 5 |
B1 |
738 |
699 |
84.88 |
|
|
|
| 6 |
B1 |
383 |
363 |
5.33 |
|
|
|
| 7 |
B2 |
3289 |
3116 |
1.11 |
|
|
|
| 8 |
B2 |
966 |
915 |
0.63 |
|
|
|
| 9 |
B2 |
353 |
335 |
3.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6522.9 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 6180.4 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.