Vibrational Frequencies calculated at B2PLYP=FULL/cc-pCVTZ
| 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' |
3934 |
3934 |
0.10 |
|
|
|
| 2 |
A' |
712 |
712 |
0.00 |
|
|
|
| 3 |
A' |
639 |
639 |
0.00 |
|
|
|
| 4 |
A" |
321 |
321 |
385.12 |
|
|
|
| 5 |
A" |
287 |
287 |
2.46 |
|
|
|
| 6 |
E' |
3933 |
3933 |
119.16 |
|
|
|
| 6 |
E' |
3933 |
3933 |
119.19 |
|
|
|
| 7 |
E' |
944 |
944 |
154.50 |
|
|
|
| 7 |
E' |
944 |
944 |
154.54 |
|
|
|
| 8 |
E' |
653 |
653 |
217.09 |
|
|
|
| 8 |
E' |
653 |
653 |
217.11 |
|
|
|
| 9 |
E' |
224 |
224 |
29.70 |
|
|
|
| 9 |
E' |
224 |
224 |
29.69 |
|
|
|
| 10 |
E" |
357 |
357 |
0.00 |
|
|
|
| 10 |
E" |
357 |
357 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9056.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9056.1 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.