Vibrational Frequencies calculated at CCSD/aug-cc-pVTZ
| 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 |
2326 |
2223 |
55.25 |
|
|
|
| 2 |
A1 |
998 |
954 |
128.08 |
|
|
|
| 3 |
A1 |
875 |
836 |
74.63 |
|
|
|
| 4 |
A1 |
319 |
305 |
19.11 |
|
|
|
| 5 |
A2 |
748 |
714 |
0.00 |
|
|
|
| 6 |
B1 |
2336 |
2233 |
135.92 |
|
|
|
| 7 |
B1 |
725 |
693 |
135.80 |
|
|
|
| 8 |
B2 |
986 |
942 |
307.89 |
|
|
|
| 9 |
B2 |
916 |
875 |
0.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5113.5 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 4887.5 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.