Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
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' |
3768 |
3768 |
11.74 |
|
|
|
2 |
A' |
3568 |
3568 |
1.93 |
|
|
|
3 |
A' |
3387 |
3387 |
15.63 |
|
|
|
4 |
A' |
1708 |
1708 |
3.24 |
|
|
|
5 |
A' |
1562 |
1562 |
11.60 |
|
|
|
6 |
A' |
1450 |
1450 |
38.43 |
|
|
|
7 |
A' |
1249 |
1249 |
8.79 |
|
|
|
8 |
A' |
1048 |
1048 |
29.80 |
|
|
|
9 |
A' |
505 |
505 |
2.97 |
|
|
|
10 |
A" |
939 |
939 |
29.70 |
|
|
|
11 |
A" |
811 |
811 |
0.70 |
|
|
|
12 |
A" |
454 |
454 |
69.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10225.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10225.4 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.