Vibrational Frequencies calculated at B2PLYP=FULL/6-31G*
| 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' |
3295 |
3125 |
2.58 |
|
|
|
| 2 |
A' |
3216 |
3050 |
6.25 |
|
|
|
| 3 |
A' |
3116 |
2955 |
4.93 |
|
|
|
| 4 |
A' |
1707 |
1619 |
1.62 |
|
|
|
| 5 |
A' |
1437 |
1363 |
5.61 |
|
|
|
| 6 |
A' |
1093 |
1036 |
9.81 |
|
|
|
| 7 |
A' |
745 |
707 |
21.27 |
|
|
|
| 8 |
A" |
942 |
893 |
75.71 |
|
|
|
| 9 |
A" |
831 |
788 |
7.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8191.1 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 7768.4 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.