Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-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' |
3452 |
3322 |
1.30 |
|
|
|
| 2 |
A' |
3171 |
3051 |
26.31 |
|
|
|
| 3 |
A' |
3060 |
2945 |
45.34 |
|
|
|
| 4 |
A' |
1684 |
1621 |
17.21 |
|
|
|
| 5 |
A' |
1483 |
1427 |
6.65 |
|
|
|
| 6 |
A' |
1370 |
1319 |
39.28 |
|
|
|
| 7 |
A' |
1072 |
1032 |
33.29 |
|
|
|
| 8 |
A" |
1159 |
1115 |
47.86 |
|
|
|
| 9 |
A" |
1095 |
1053 |
13.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8773.1 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 8442.3 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.