Vibrational Frequencies calculated at QCISD/aug-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 |
A' |
3488 |
3357 |
4.11 |
|
|
|
2 |
A' |
1621 |
1560 |
19.44 |
|
|
|
3 |
A' |
1090 |
1049 |
56.42 |
|
|
|
4 |
A' |
714 |
687 |
2.13 |
|
|
|
5 |
A" |
3581 |
3446 |
15.23 |
|
|
|
6 |
A" |
1211 |
1166 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5852.4 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 5632.4 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.