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' |
3192 |
3025 |
23.81 |
|
|
|
| 2 |
A' |
1206 |
1143 |
105.52 |
|
|
|
| 3 |
A' |
1069 |
1013 |
10.98 |
|
|
|
| 4 |
A' |
565 |
535 |
6.23 |
|
|
|
| 5 |
A" |
1395 |
1322 |
81.75 |
|
|
|
| 6 |
A" |
1234 |
1169 |
235.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4330.4 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 4103.1 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.