Vibrational Frequencies calculated at QCISD/aug-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 |
1821 |
1764 |
138.22 |
|
|
|
| 2 |
A1 |
1029 |
996 |
168.76 |
|
|
|
| 3 |
A1 |
618 |
599 |
2.65 |
|
|
|
| 4 |
A1 |
432 |
419 |
1.30 |
|
|
|
| 5 |
A1 |
258 |
250 |
0.18 |
|
|
|
| 6 |
A2 |
157 |
152 |
0.00 |
|
|
|
| 7 |
B1 |
580 |
562 |
6.05 |
|
|
|
| 8 |
B1 |
320 |
310 |
0.07 |
|
|
|
| 9 |
B2 |
1329 |
1287 |
130.68 |
|
|
|
| 10 |
B2 |
1007 |
975 |
114.77 |
|
|
|
| 11 |
B2 |
461 |
446 |
0.19 |
|
|
|
| 12 |
B2 |
184 |
179 |
2.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4097.6 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 3969.3 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.