Vibrational Frequencies calculated at B2PLYP=FULL/6-311+G(3df,2p)
| 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' |
3475 |
3475 |
0.60 |
|
|
|
| 2 |
A' |
3158 |
3158 |
25.15 |
|
|
|
| 3 |
A' |
3057 |
3057 |
45.43 |
|
|
|
| 4 |
A' |
1695 |
1695 |
17.50 |
|
|
|
| 5 |
A' |
1497 |
1497 |
7.66 |
|
|
|
| 6 |
A' |
1374 |
1374 |
38.54 |
|
|
|
| 7 |
A' |
1076 |
1076 |
36.79 |
|
|
|
| 8 |
A" |
1168 |
1168 |
44.88 |
|
|
|
| 9 |
A" |
1102 |
1102 |
16.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8801.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8801.4 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.