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 |
A1 |
3160 |
3045 |
77.81 |
|
|
|
2 |
A1 |
1739 |
1676 |
0.14 |
|
|
|
3 |
A1 |
1612 |
1553 |
13.43 |
|
|
|
4 |
B1 |
996 |
960 |
114.05 |
|
|
|
5 |
B2 |
3190 |
3073 |
43.48 |
|
|
|
6 |
B2 |
1328 |
1279 |
5.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6012.8 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 5792.8 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.