Vibrational Frequencies calculated at QCISD/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 |
3172 |
3043 |
1.28 |
|
|
|
| 2 |
A1 |
2284 |
2192 |
30.48 |
|
|
|
| 3 |
A1 |
1402 |
1345 |
3.67 |
|
|
|
| 4 |
A1 |
977 |
937 |
26.19 |
|
|
|
| 5 |
A1 |
930 |
892 |
24.94 |
|
|
|
| 6 |
A2 |
733 |
703 |
0.00 |
|
|
|
| 7 |
B1 |
769 |
738 |
30.26 |
|
|
|
| 8 |
B1 |
418 |
401 |
20.74 |
|
|
|
| 9 |
B2 |
3270 |
3137 |
0.32 |
|
|
|
| 10 |
B2 |
2304 |
2210 |
85.14 |
|
|
|
| 11 |
B2 |
840 |
806 |
63.30 |
|
|
|
| 12 |
B2 |
480 |
461 |
7.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8788.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8431.6 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.