Vibrational Frequencies calculated at CCSD/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 |
3146 |
2980 |
11.73 |
|
|
|
2 |
A1 |
1472 |
1394 |
0.22 |
|
|
|
3 |
A1 |
729 |
691 |
13.52 |
|
|
|
4 |
A1 |
290 |
274 |
0.57 |
|
|
|
5 |
A2 |
1187 |
1125 |
0.00 |
|
|
|
6 |
B1 |
3226 |
3056 |
0.95 |
|
|
|
7 |
B1 |
909 |
861 |
0.94 |
|
|
|
8 |
B2 |
1306 |
1237 |
47.05 |
|
|
|
9 |
B2 |
794 |
752 |
117.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6528.9 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 6184.8 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.