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' |
3810 |
3652 |
38.91 |
58.51 |
0.31 |
0.47 |
| 2 |
A' |
3434 |
3292 |
2.10 |
109.05 |
0.12 |
0.21 |
| 3 |
A' |
1671 |
1602 |
12.61 |
9.15 |
0.57 |
0.72 |
| 4 |
A' |
1414 |
1356 |
21.99 |
3.83 |
0.73 |
0.85 |
| 5 |
A' |
1172 |
1123 |
122.79 |
1.83 |
0.74 |
0.85 |
| 6 |
A' |
935 |
896 |
10.02 |
12.97 |
0.19 |
0.32 |
| 7 |
A" |
3516 |
3370 |
0.42 |
64.48 |
0.75 |
0.86 |
| 8 |
A" |
1337 |
1282 |
0.04 |
7.49 |
0.75 |
0.86 |
| 9 |
A" |
381 |
365 |
172.57 |
4.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8835.2 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8468.5 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.