Vibrational Frequencies calculated at QCISD/aug-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 |
2320 |
2320 |
56.28 |
|
|
|
| 2 |
A1 |
1003 |
1003 |
128.58 |
|
|
|
| 3 |
A1 |
875 |
875 |
72.79 |
|
|
|
| 4 |
A1 |
321 |
321 |
18.59 |
|
|
|
| 5 |
A2 |
750 |
750 |
0.00 |
|
|
|
| 6 |
B1 |
2327 |
2327 |
139.64 |
|
|
|
| 7 |
B1 |
725 |
725 |
134.20 |
|
|
|
| 8 |
B2 |
990 |
990 |
306.77 |
|
|
|
| 9 |
B2 |
916 |
916 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5113.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5113.5 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.