Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
| 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' |
3735 |
3552 |
101.95 |
50.63 |
0.20 |
0.33 |
| 2 |
A' |
1756 |
1670 |
355.22 |
4.53 |
0.75 |
0.86 |
| 3 |
A' |
1337 |
1271 |
253.25 |
9.94 |
0.27 |
0.42 |
| 4 |
A' |
1317 |
1252 |
98.88 |
11.42 |
0.41 |
0.58 |
| 5 |
A' |
883 |
840 |
188.98 |
13.70 |
0.08 |
0.15 |
| 6 |
A' |
641 |
610 |
11.22 |
9.25 |
0.44 |
0.61 |
| 7 |
A' |
575 |
547 |
8.83 |
3.10 |
0.63 |
0.78 |
| 8 |
A" |
752 |
715 |
6.46 |
0.08 |
0.75 |
0.86 |
| 9 |
A" |
469 |
446 |
139.59 |
0.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5732.8 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5451.9 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.