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 |
A1 |
2658 |
2548 |
41.14 |
|
|
|
| 2 |
A1 |
2175 |
2084 |
96.04 |
|
|
|
| 3 |
A1 |
1348 |
1292 |
44.88 |
|
|
|
| 4 |
A1 |
981 |
940 |
1.23 |
|
|
|
| 5 |
A2 |
749 |
718 |
0.00 |
|
|
|
| 6 |
B1 |
2779 |
2664 |
87.86 |
|
|
|
| 7 |
B1 |
1047 |
1003 |
0.42 |
|
|
|
| 8 |
B2 |
1986 |
1903 |
0.57 |
|
|
|
| 9 |
B2 |
754 |
723 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7238.7 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 6938.3 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.