Vibrational Frequencies calculated at CCSD(T)/aug-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 |
1762 |
1696 |
|
|
|
|
2 |
A1 |
973 |
937 |
|
|
|
|
3 |
A1 |
399 |
384 |
|
|
|
|
4 |
A1 |
241 |
232 |
|
|
|
|
5 |
A2 |
234 |
226 |
|
|
|
|
6 |
B1 |
131 |
127 |
|
|
|
|
7 |
B2 |
1710 |
1646 |
|
|
|
|
8 |
B2 |
700 |
674 |
|
|
|
|
9 |
B2 |
377 |
363 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3263.8 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3141.4 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.