Vibrational Frequencies calculated at CCSD/aug-cc-pVTZ
| 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' |
2987 |
2855 |
24.86 |
|
|
|
| 2 |
A' |
1774 |
1695 |
252.21 |
|
|
|
| 3 |
A' |
1370 |
1309 |
9.11 |
|
|
|
| 4 |
A' |
1059 |
1012 |
81.18 |
|
|
|
| 5 |
A' |
343 |
328 |
45.30 |
|
|
|
| 6 |
A" |
1024 |
979 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4278.0 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 4088.9 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.