Vibrational Frequencies calculated at CCSD=FULL/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 |
A' |
3193 |
3026 |
1.96 |
|
|
|
| 2 |
A' |
3117 |
2953 |
17.20 |
|
|
|
| 3 |
A' |
1978 |
1875 |
247.58 |
|
|
|
| 4 |
A' |
1540 |
1460 |
1.40 |
|
|
|
| 5 |
A' |
1230 |
1165 |
15.13 |
|
|
|
| 6 |
A' |
923 |
875 |
442.20 |
|
|
|
| 7 |
A' |
731 |
693 |
77.42 |
|
|
|
| 8 |
A' |
465 |
440 |
25.64 |
|
|
|
| 9 |
A" |
3306 |
3132 |
2.66 |
|
|
|
| 10 |
A" |
1171 |
1109 |
9.12 |
|
|
|
| 11 |
A" |
979 |
927 |
7.90 |
|
|
|
| 12 |
A" |
329 |
312 |
5.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9481.0 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 8983.3 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.