Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
| 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' |
3485 |
3314 |
1.33 |
|
|
|
| 2 |
A' |
3201 |
3044 |
28.91 |
|
|
|
| 3 |
A' |
3085 |
2934 |
46.45 |
|
|
|
| 4 |
A' |
1707 |
1624 |
21.16 |
|
|
|
| 5 |
A' |
1510 |
1436 |
5.53 |
|
|
|
| 6 |
A' |
1382 |
1314 |
31.37 |
|
|
|
| 7 |
A' |
1078 |
1025 |
37.62 |
|
|
|
| 8 |
A" |
1170 |
1113 |
57.28 |
|
|
|
| 9 |
A" |
1103 |
1048 |
13.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8860.3 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 8426.2 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.