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 |
A' |
3591 |
3515 |
|
|
|
|
| 2 |
A' |
3429 |
3356 |
|
|
|
|
| 3 |
A' |
2894 |
2832 |
|
|
|
|
| 4 |
A' |
1673 |
1637 |
|
|
|
|
| 5 |
A' |
1424 |
1394 |
|
|
|
|
| 6 |
A' |
1394 |
1364 |
|
|
|
|
| 7 |
A' |
1054 |
1032 |
|
|
|
|
| 8 |
A" |
1151 |
1126 |
|
|
|
|
| 9 |
A" |
755 |
739 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8681.9 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8497.9 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.