Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVTZ
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 |
3510 |
3367 |
1.76 |
216.77 |
0.03 |
0.06 |
2 |
A1 |
1561 |
1498 |
25.34 |
9.39 |
0.08 |
0.16 |
3 |
A1 |
827 |
794 |
121.43 |
58.13 |
0.04 |
0.08 |
4 |
B1 |
433 |
415 |
98.17 |
91.74 |
0.75 |
0.86 |
5 |
B2 |
3574 |
3429 |
0.72 |
85.06 |
0.75 |
0.86 |
6 |
B2 |
380 |
365 |
101.42 |
0.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5142.4 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4933.6 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.