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 |
3231 |
3061 |
9.98 |
|
|
|
2 |
A |
1355 |
1284 |
63.96 |
|
|
|
3 |
A |
1205 |
1141 |
201.68 |
|
|
|
4 |
A |
880 |
833 |
44.94 |
|
|
|
5 |
A |
792 |
750 |
39.19 |
|
|
|
6 |
A |
415 |
393 |
1.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3937.7 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 3731.0 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.