Vibrational Frequencies calculated at B2PLYP=FULL/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 |
3669 |
149.34 |
|
|
|
2 |
A' |
3185 |
3063 |
8.04 |
|
|
|
3 |
A' |
1784 |
1715 |
382.49 |
|
|
|
4 |
A' |
1349 |
1298 |
2.89 |
|
|
|
5 |
A' |
1023 |
984 |
152.85 |
|
|
|
6 |
A' |
929 |
894 |
15.45 |
|
|
|
7 |
A' |
650 |
625 |
77.22 |
|
|
|
8 |
A' |
363 |
349 |
14.87 |
|
|
|
9 |
A" |
3271 |
3146 |
0.16 |
|
|
|
10 |
A" |
787 |
757 |
30.07 |
|
|
|
11 |
A" |
594 |
571 |
81.71 |
|
|
|
12 |
A" |
326 |
313 |
1.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9036.8 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 8691.6 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.