Vibrational Frequencies calculated at CCD/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 |
1993 |
1907 |
429.28 |
|
|
|
| 2 |
A1 |
1121 |
1072 |
127.46 |
|
|
|
| 3 |
A1 |
893 |
854 |
182.77 |
|
|
|
| 4 |
A1 |
752 |
719 |
75.32 |
|
|
|
| 5 |
B1 |
811 |
776 |
41.80 |
|
|
|
| 6 |
B1 |
299 |
286 |
80.81 |
|
|
|
| 7 |
B2 |
1250 |
1196 |
435.96 |
|
|
|
| 8 |
B2 |
796 |
762 |
51.31 |
|
|
|
| 9 |
B2 |
590 |
564 |
1.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4251.7 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 4067.6 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.