Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
A' |
3337 |
3337 |
1.08 |
|
|
|
| 2 |
A' |
3234 |
3234 |
6.32 |
|
|
|
| 3 |
A' |
1751 |
1751 |
116.69 |
|
|
|
| 4 |
A' |
1502 |
1502 |
2.37 |
|
|
|
| 5 |
A' |
1222 |
1222 |
175.74 |
|
|
|
| 6 |
A' |
995 |
995 |
27.92 |
|
|
|
| 7 |
A' |
609 |
609 |
60.64 |
|
|
|
| 8 |
A' |
405 |
405 |
0.16 |
|
|
|
| 9 |
A' |
346 |
346 |
0.88 |
|
|
|
| 10 |
A" |
954 |
954 |
90.40 |
|
|
|
| 11 |
A" |
743 |
743 |
0.62 |
|
|
|
| 12 |
A" |
522 |
522 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7808.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7808.6 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.