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' |
3849 |
3679 |
41.19 |
52.07 |
0.27 |
0.43 |
2 |
A' |
3474 |
3320 |
1.17 |
103.33 |
0.10 |
0.18 |
3 |
A' |
1676 |
1601 |
16.01 |
6.47 |
0.54 |
0.70 |
4 |
A' |
1410 |
1348 |
25.57 |
2.29 |
0.71 |
0.83 |
5 |
A' |
1161 |
1110 |
134.77 |
1.22 |
0.74 |
0.85 |
6 |
A' |
933 |
892 |
11.08 |
13.88 |
0.18 |
0.31 |
7 |
A" |
3557 |
3400 |
0.83 |
51.35 |
0.75 |
0.86 |
8 |
A" |
1335 |
1276 |
0.04 |
4.96 |
0.75 |
0.86 |
9 |
A" |
410 |
392 |
171.53 |
2.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8902.1 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 8508.7 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.