Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G(2df,p)
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 |
0.67 |
|
|
|
2 |
A' |
3172 |
3172 |
32.49 |
|
|
|
3 |
A' |
3071 |
3071 |
39.42 |
|
|
|
4 |
A' |
1709 |
1709 |
17.37 |
|
|
|
5 |
A' |
1504 |
1504 |
4.52 |
|
|
|
6 |
A' |
1379 |
1379 |
44.65 |
|
|
|
7 |
A' |
1077 |
1077 |
37.34 |
|
|
|
8 |
A" |
1181 |
1181 |
43.77 |
|
|
|
9 |
A" |
1099 |
1099 |
10.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8833.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8833.0 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.