Vibrational Frequencies calculated at QCISD/cc-pVDZ
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' |
1824 |
1750 |
341.34 |
|
|
|
2 |
A' |
1380 |
1324 |
262.97 |
|
|
|
3 |
A' |
838 |
804 |
206.09 |
|
|
|
4 |
A' |
808 |
775 |
0.92 |
|
|
|
5 |
A' |
611 |
586 |
45.45 |
|
|
|
6 |
A' |
457 |
438 |
4.19 |
|
|
|
7 |
A' |
266 |
255 |
0.03 |
|
|
|
8 |
A" |
748 |
718 |
17.09 |
|
|
|
9 |
A" |
120 |
115 |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3525.3 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 3382.2 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.