Vibrational Frequencies calculated at CCD/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 |
1847 |
1768 |
0.11 |
|
|
|
| 2 |
A1 |
1076 |
1030 |
40.90 |
|
|
|
| 3 |
A1 |
481 |
460 |
2.75 |
|
|
|
| 4 |
A1 |
282 |
270 |
0.33 |
|
|
|
| 5 |
A2 |
240 |
230 |
0.00 |
|
|
|
| 6 |
B1 |
144 |
138 |
0.02 |
|
|
|
| 7 |
B2 |
1796 |
1719 |
387.52 |
|
|
|
| 8 |
B2 |
787 |
753 |
26.04 |
|
|
|
| 9 |
B2 |
563 |
539 |
938.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3607.9 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 3452.7 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.