Vibrational Frequencies calculated at B2PLYP=FULL/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3146 |
2995 |
12.78 |
|
|
|
| 2 |
A1 |
1553 |
1479 |
3.32 |
|
|
|
| 3 |
A1 |
986 |
939 |
8.59 |
|
|
|
| 4 |
B1 |
1035 |
986 |
74.89 |
|
|
|
| 5 |
B2 |
3245 |
3089 |
7.54 |
|
|
|
| 6 |
B2 |
1032 |
983 |
5.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5499.0 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 5235.1 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.