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' |
3442 |
3264 |
5.18 |
|
|
|
2 |
A' |
3195 |
3030 |
38.62 |
|
|
|
3 |
A' |
3087 |
2928 |
45.72 |
|
|
|
4 |
A' |
1725 |
1636 |
19.64 |
|
|
|
5 |
A' |
1524 |
1446 |
4.65 |
|
|
|
6 |
A' |
1402 |
1330 |
43.68 |
|
|
|
7 |
A' |
1092 |
1035 |
37.81 |
|
|
|
8 |
A" |
1185 |
1124 |
51.80 |
|
|
|
9 |
A" |
1100 |
1043 |
10.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8875.7 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 8417.7 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.