Vibrational Frequencies calculated at CCSD=FULL/cc-pVQZ
| 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' |
3910 |
3910 |
165.05 |
|
|
|
| 2 |
A' |
3199 |
3199 |
7.52 |
|
|
|
| 3 |
A' |
1820 |
1820 |
390.32 |
|
|
|
| 4 |
A' |
1384 |
1384 |
2.21 |
|
|
|
| 5 |
A' |
1022 |
1022 |
169.47 |
|
|
|
| 6 |
A' |
956 |
956 |
15.38 |
|
|
|
| 7 |
A' |
675 |
675 |
76.77 |
|
|
|
| 8 |
A' |
366 |
366 |
14.93 |
|
|
|
| 9 |
A" |
3279 |
3279 |
0.19 |
|
|
|
| 10 |
A" |
794 |
794 |
38.19 |
|
|
|
| 11 |
A" |
609 |
609 |
83.39 |
|
|
|
| 12 |
A" |
325 |
325 |
1.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9169.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9169.7 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.