Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
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' |
3814 |
3670 |
149.24 |
|
|
|
2 |
A' |
3184 |
3064 |
8.05 |
|
|
|
3 |
A' |
1783 |
1716 |
382.58 |
|
|
|
4 |
A' |
1349 |
1298 |
2.88 |
|
|
|
5 |
A' |
1023 |
985 |
152.81 |
|
|
|
6 |
A' |
929 |
894 |
15.44 |
|
|
|
7 |
A' |
650 |
626 |
77.34 |
|
|
|
8 |
A' |
363 |
349 |
14.85 |
|
|
|
9 |
A" |
3270 |
3147 |
0.16 |
|
|
|
10 |
A" |
787 |
757 |
30.09 |
|
|
|
11 |
A" |
594 |
572 |
81.73 |
|
|
|
12 |
A" |
326 |
314 |
1.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9036.5 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 8695.8 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.