Vibrational Frequencies calculated at CCD/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' |
3254 |
3114 |
0.38 |
|
|
|
| 2 |
A' |
3161 |
3025 |
3.27 |
|
|
|
| 3 |
A' |
2388 |
2286 |
85.33 |
|
|
|
| 4 |
A' |
1474 |
1410 |
2.80 |
|
|
|
| 5 |
A' |
1048 |
1003 |
23.96 |
|
|
|
| 6 |
A' |
1020 |
976 |
3.36 |
|
|
|
| 7 |
A' |
750 |
718 |
1.33 |
|
|
|
| 8 |
A" |
915 |
875 |
34.93 |
|
|
|
| 9 |
A" |
860 |
823 |
30.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7434.4 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 7114.8 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.