Vibrational Frequencies calculated at CCSD/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' |
3507 |
3323 |
24.87 |
|
|
|
2 |
A' |
2270 |
2150 |
331.67 |
|
|
|
3 |
A' |
1316 |
1247 |
25.18 |
|
|
|
4 |
A' |
1205 |
1141 |
172.84 |
|
|
|
5 |
A' |
515 |
488 |
16.45 |
|
|
|
6 |
A" |
595 |
563 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4704.0 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 4456.1 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.