Vibrational Frequencies calculated at CCD/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 |
A1 |
3350 |
3128 |
33.06 |
|
|
|
| 2 |
A1 |
1549 |
1447 |
12.97 |
|
|
|
| 3 |
A1 |
994 |
928 |
27.73 |
|
|
|
| 4 |
E |
3412 |
3186 |
2.74 |
|
|
|
| 4 |
E |
3412 |
3186 |
2.74 |
|
|
|
| 5 |
E |
1697 |
1584 |
15.98 |
|
|
|
| 5 |
E |
1697 |
1584 |
15.98 |
|
|
|
| 6 |
E |
1160 |
1083 |
15.16 |
|
|
|
| 6 |
E |
1160 |
1083 |
15.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9215.1 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 8604.1 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.