Vibrational Frequencies calculated at QCISD/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 |
1402 |
1339 |
235.66 |
|
|
|
| 2 |
A1 |
826 |
789 |
53.00 |
|
|
|
| 3 |
A1 |
624 |
596 |
2.89 |
|
|
|
| 4 |
A1 |
577 |
551 |
33.36 |
|
|
|
| 5 |
A1 |
189 |
181 |
0.02 |
|
|
|
| 6 |
A2 |
565 |
540 |
0.00 |
|
|
|
| 7 |
B1 |
961 |
918 |
255.91 |
|
|
|
| 8 |
B1 |
568 |
543 |
26.35 |
|
|
|
| 9 |
B1 |
265 |
254 |
0.27 |
|
|
|
| 10 |
B2 |
879 |
839 |
485.48 |
|
|
|
| 11 |
B2 |
646 |
617 |
43.66 |
|
|
|
| 12 |
B2 |
561 |
536 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4030.7 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 3851.3 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.