Vibrational Frequencies calculated at B2PLYP=FULL/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' |
3576 |
3427 |
19.55 |
98.23 |
0.63 |
0.77 |
2 |
A' |
3404 |
3262 |
11.08 |
279.53 |
0.26 |
0.41 |
3 |
A' |
2935 |
2813 |
130.52 |
163.43 |
0.44 |
0.61 |
4 |
A' |
1670 |
1601 |
9.45 |
19.79 |
0.49 |
0.66 |
5 |
A' |
1443 |
1383 |
10.83 |
11.15 |
0.37 |
0.54 |
6 |
A' |
1391 |
1333 |
13.96 |
4.06 |
0.53 |
0.70 |
7 |
A' |
1065 |
1021 |
21.66 |
8.35 |
0.50 |
0.67 |
8 |
A" |
1165 |
1116 |
11.39 |
1.07 |
0.75 |
0.86 |
9 |
A" |
773 |
741 |
149.28 |
0.80 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8710.3 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8348.8 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.