Vibrational Frequencies calculated at CCSD(T)/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 |
3217 |
3096 |
|
|
|
|
| 2 |
A1 |
2200 |
2117 |
|
|
|
|
| 3 |
A1 |
1430 |
1377 |
|
|
|
|
| 4 |
A1 |
1157 |
1114 |
|
|
|
|
| 5 |
B1 |
556 |
535 |
|
|
|
|
| 6 |
B1 |
434 |
418 |
|
|
|
|
| 7 |
B2 |
3323 |
3198 |
|
|
|
|
| 8 |
B2 |
994 |
956 |
|
|
|
|
| 9 |
B2 |
432 |
416 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6871.1 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 6613.4 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.