Vibrational Frequencies calculated at CCSD/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' |
3007 |
2897 |
26.54 |
|
|
|
2 |
A' |
1729 |
1666 |
219.64 |
|
|
|
3 |
A' |
1352 |
1303 |
7.88 |
|
|
|
4 |
A' |
1048 |
1010 |
90.87 |
|
|
|
5 |
A' |
323 |
311 |
48.51 |
|
|
|
6 |
A" |
1007 |
970 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4232.7 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 4077.8 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.