Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A' |
3740 |
3574 |
93.11 |
44.34 |
0.26 |
0.41 |
2 |
A' |
1764 |
1686 |
332.68 |
2.45 |
0.73 |
0.84 |
3 |
A' |
1342 |
1282 |
249.98 |
7.14 |
0.34 |
0.51 |
4 |
A' |
1319 |
1261 |
98.96 |
8.19 |
0.36 |
0.53 |
5 |
A' |
899 |
859 |
180.46 |
10.57 |
0.09 |
0.17 |
6 |
A' |
653 |
625 |
12.36 |
8.04 |
0.43 |
0.60 |
7 |
A' |
588 |
562 |
8.58 |
2.91 |
0.66 |
0.79 |
8 |
A" |
783 |
749 |
10.54 |
0.07 |
0.75 |
0.86 |
9 |
A" |
497 |
475 |
117.87 |
2.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5792.3 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5536.3 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.