Vibrational Frequencies calculated at CCD/cc-pV(T+d)Z
| 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 |
944 |
899 |
124.65 |
|
|
|
| 2 |
A1 |
598 |
570 |
5.36 |
|
|
|
| 3 |
A1 |
563 |
536 |
25.25 |
|
|
|
| 4 |
A1 |
241 |
229 |
0.65 |
|
|
|
| 5 |
A2 |
492 |
469 |
0.00 |
|
|
|
| 6 |
B1 |
919 |
875 |
181.20 |
|
|
|
| 7 |
B1 |
380 |
362 |
11.67 |
|
|
|
| 8 |
B2 |
794 |
756 |
654.37 |
|
|
|
| 9 |
B2 |
567 |
539 |
2.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2748.3 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 2616.9 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.