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 |
3184 |
3042 |
19.04 |
|
|
|
2 |
A1 |
1830 |
1748 |
339.62 |
|
|
|
3 |
A1 |
1410 |
1347 |
0.00 |
|
|
|
4 |
A1 |
852 |
814 |
15.41 |
|
|
|
5 |
B1 |
750 |
716 |
76.12 |
|
|
|
6 |
B1 |
419 |
401 |
4.31 |
|
|
|
7 |
B2 |
3275 |
3129 |
2.22 |
|
|
|
8 |
B2 |
954 |
912 |
0.41 |
|
|
|
9 |
B2 |
361 |
345 |
1.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6517.0 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 6227.0 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.