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 |
A1 |
1833 |
1759 |
0.15 |
|
|
|
2 |
A1 |
1022 |
981 |
36.09 |
|
|
|
3 |
A1 |
435 |
417 |
1.81 |
|
|
|
4 |
A1 |
258 |
247 |
0.20 |
|
|
|
5 |
A2 |
226 |
217 |
0.00 |
|
|
|
6 |
B1 |
134 |
128 |
0.00 |
|
|
|
7 |
B2 |
1777 |
1705 |
426.68 |
|
|
|
8 |
B2 |
733 |
703 |
0.23 |
|
|
|
9 |
B2 |
512 |
491 |
862.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3464.2 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 3323.6 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.