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' |
3534 |
3402 |
41.81 |
|
|
|
2 |
A' |
2242 |
2158 |
423.34 |
|
|
|
3 |
A' |
1317 |
1267 |
38.05 |
|
|
|
4 |
A' |
1188 |
1144 |
195.63 |
|
|
|
5 |
A' |
533 |
513 |
14.76 |
|
|
|
6 |
A" |
613 |
590 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4713.9 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 4536.6 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.