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 |
A' |
3273 |
3140 |
0.24 |
56.51 |
0.66 |
0.80 |
2 |
A' |
3190 |
3061 |
3.95 |
170.41 |
0.12 |
0.22 |
3 |
A' |
3172 |
3043 |
1.92 |
18.71 |
0.48 |
0.65 |
4 |
A' |
1673 |
1605 |
2.02 |
49.62 |
0.12 |
0.21 |
5 |
A' |
1511 |
1449 |
102.07 |
61.58 |
0.42 |
0.59 |
6 |
A' |
1427 |
1369 |
26.85 |
28.16 |
0.36 |
0.53 |
7 |
A' |
1292 |
1240 |
1.97 |
8.64 |
0.22 |
0.36 |
8 |
A' |
1151 |
1104 |
80.39 |
31.82 |
0.40 |
0.57 |
9 |
A' |
902 |
866 |
30.59 |
0.65 |
0.74 |
0.85 |
10 |
A' |
615 |
590 |
1.28 |
9.77 |
0.11 |
0.19 |
11 |
A' |
353 |
338 |
1.10 |
0.62 |
0.68 |
0.81 |
12 |
A" |
1014 |
973 |
21.08 |
3.77 |
0.75 |
0.86 |
13 |
A" |
1008 |
967 |
33.34 |
0.21 |
0.75 |
0.86 |
14 |
A" |
692 |
664 |
0.91 |
0.50 |
0.75 |
0.86 |
15 |
A" |
180 |
173 |
0.08 |
0.24 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10725.8 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10290.4 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.