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 |
A1 |
3494 |
3363 |
2.34 |
224.59 |
0.03 |
0.06 |
2 |
A1 |
1536 |
1478 |
22.50 |
9.43 |
0.14 |
0.25 |
3 |
A1 |
821 |
790 |
125.26 |
51.56 |
0.06 |
0.11 |
4 |
B1 |
402 |
387 |
88.57 |
109.95 |
0.75 |
0.86 |
5 |
B2 |
3569 |
3434 |
1.44 |
94.24 |
0.75 |
0.86 |
6 |
B2 |
375 |
361 |
109.49 |
0.48 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5098.8 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 4906.5 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.