Vibrational Frequencies calculated at CISD/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' |
2803 |
2606 |
4.60 |
|
|
|
2 |
A' |
2395 |
2227 |
12.03 |
|
|
|
3 |
A' |
1024 |
952 |
9.48 |
|
|
|
4 |
A' |
723 |
672 |
1.23 |
|
|
|
5 |
A' |
355 |
330 |
4.75 |
|
|
|
6 |
A" |
420 |
390 |
2.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3860.0 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 3589.0 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.