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 |
3831 |
3672 |
53.76 |
|
|
|
| 2 |
A |
3289 |
3153 |
19.64 |
|
|
|
| 3 |
A |
3139 |
3009 |
23.20 |
|
|
|
| 4 |
A |
1487 |
1425 |
11.13 |
|
|
|
| 5 |
A |
1378 |
1321 |
29.48 |
|
|
|
| 6 |
A |
1226 |
1175 |
90.71 |
|
|
|
| 7 |
A |
1063 |
1019 |
43.38 |
|
|
|
| 8 |
A |
659 |
632 |
63.18 |
|
|
|
| 9 |
A |
458 |
439 |
78.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8264.9 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 7921.9 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.