Vibrational Frequencies calculated at CCSD(T)/cc-pVDZ
| 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 |
3820 |
3739 |
|
|
|
|
| 2 |
A1 |
1884 |
1844 |
|
|
|
|
| 3 |
A1 |
1324 |
1296 |
|
|
|
|
| 4 |
A1 |
983 |
962 |
|
|
|
|
| 5 |
A1 |
546 |
535 |
|
|
|
|
| 6 |
A2 |
534 |
522 |
|
|
|
|
| 7 |
B1 |
801 |
784 |
|
|
|
|
| 8 |
B1 |
608 |
595 |
|
|
|
|
| 9 |
B2 |
3817 |
3737 |
|
|
|
|
| 10 |
B2 |
1501 |
1470 |
|
|
|
|
| 11 |
B2 |
1198 |
1173 |
|
|
|
|
| 12 |
B2 |
602 |
589 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8808.9 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8622.1 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.