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 |
A |
2679 |
2595 |
1.21 |
|
|
|
| 2 |
A |
892 |
864 |
0.22 |
|
|
|
| 3 |
A |
501 |
485 |
0.00 |
|
|
|
| 4 |
A |
421 |
408 |
13.64 |
|
|
|
| 5 |
B |
2681 |
2597 |
2.74 |
|
|
|
| 6 |
B |
887 |
860 |
3.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4030.6 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 3904.5 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.