Vibrational Frequencies calculated at CCSD(T)/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' |
3600 |
3465 |
|
|
|
|
| 2 |
A' |
3445 |
3315 |
|
|
|
|
| 3 |
A' |
2933 |
2823 |
|
|
|
|
| 4 |
A' |
1712 |
1648 |
|
|
|
|
| 5 |
A' |
1436 |
1383 |
|
|
|
|
| 6 |
A' |
1415 |
1362 |
|
|
|
|
| 7 |
A' |
1079 |
1039 |
|
|
|
|
| 8 |
A" |
1161 |
1117 |
|
|
|
|
| 9 |
A" |
805 |
774 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8792.3 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8462.6 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.