Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*
| 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' |
3172 |
3172 |
1.15 |
|
|
|
| 2 |
A' |
3127 |
3127 |
9.71 |
|
|
|
| 3 |
A' |
2008 |
2008 |
237.57 |
|
|
|
| 4 |
A' |
1509 |
1509 |
3.74 |
|
|
|
| 5 |
A' |
1223 |
1223 |
10.18 |
|
|
|
| 6 |
A' |
910 |
910 |
411.34 |
|
|
|
| 7 |
A' |
664 |
664 |
98.96 |
|
|
|
| 8 |
A' |
486 |
486 |
26.13 |
|
|
|
| 9 |
A" |
3284 |
3284 |
3.35 |
|
|
|
| 10 |
A" |
1160 |
1160 |
5.47 |
|
|
|
| 11 |
A" |
969 |
969 |
11.30 |
|
|
|
| 12 |
A" |
353 |
353 |
3.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9432.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9432.6 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.