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 |
1612 |
1546 |
0.00 |
|
|
|
| 2 |
A1 |
738 |
708 |
0.00 |
|
|
|
| 3 |
A1 |
395 |
379 |
0.00 |
|
|
|
| 4 |
B1 |
159 |
152 |
0.00 |
|
|
|
| 5 |
B2 |
2176 |
2088 |
876.95 |
|
|
|
| 6 |
B2 |
1063 |
1020 |
510.02 |
|
|
|
| 7 |
B2 |
585 |
561 |
19.99 |
|
|
|
| 8 |
E |
1319 |
1266 |
288.20 |
|
|
|
| 8 |
E |
1319 |
1266 |
288.20 |
|
|
|
| 9 |
E |
641 |
615 |
31.85 |
|
|
|
| 9 |
E |
641 |
615 |
31.85 |
|
|
|
| 10 |
E |
554 |
531 |
2.86 |
|
|
|
| 10 |
E |
554 |
531 |
2.86 |
|
|
|
| 11 |
E |
94 |
90 |
0.05 |
|
|
|
| 11 |
E |
94 |
90 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5970.3 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5727.9 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.