Vibrational Frequencies calculated at CCSD(T)=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 |
A1 |
3155 |
3016 |
|
|
|
|
2 |
A1 |
2853 |
2727 |
|
|
|
|
3 |
A1 |
1491 |
1425 |
|
|
|
|
4 |
A1 |
1281 |
1224 |
|
|
|
|
5 |
B1 |
706 |
675 |
|
|
|
|
6 |
B1 |
578 |
552 |
|
|
|
|
7 |
B2 |
3231 |
3089 |
|
|
|
|
8 |
B2 |
925 |
885 |
|
|
|
|
9 |
B2 |
400 |
382 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7309.2 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 6987.6 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.