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 |
3152 |
3024 |
4.96 |
|
|
|
| 2 |
A1 |
1444 |
1386 |
0.40 |
|
|
|
| 3 |
A1 |
591 |
567 |
4.13 |
|
|
|
| 4 |
A1 |
175 |
168 |
0.08 |
|
|
|
| 5 |
A2 |
1130 |
1084 |
0.00 |
|
|
|
| 6 |
B1 |
3239 |
3108 |
0.12 |
|
|
|
| 7 |
B1 |
822 |
789 |
4.24 |
|
|
|
| 8 |
B2 |
1234 |
1184 |
69.43 |
|
|
|
| 9 |
B2 |
675 |
648 |
74.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6231.1 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5978.1 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.