Vibrational Frequencies calculated at CID/Def2TZVPP
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 |
3296 |
3296 |
30.60 |
|
|
|
2 |
A1 |
2303 |
2303 |
794.81 |
|
|
|
3 |
A1 |
1484 |
1484 |
15.54 |
|
|
|
4 |
A1 |
1214 |
1214 |
3.37 |
|
|
|
5 |
B1 |
640 |
640 |
88.82 |
|
|
|
6 |
B1 |
594 |
594 |
46.45 |
|
|
|
7 |
B2 |
3404 |
3404 |
8.88 |
|
|
|
8 |
B2 |
1041 |
1041 |
4.99 |
|
|
|
9 |
B2 |
465 |
465 |
5.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7220.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7220.3 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.