Vibrational Frequencies calculated at B2PLYP=FULL/TZVP
| 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 |
3728 |
3558 |
69.45 |
|
|
|
| 2 |
A |
3492 |
3332 |
18.00 |
|
|
|
| 3 |
A |
1613 |
1539 |
47.21 |
|
|
|
| 4 |
A |
1541 |
1471 |
180.11 |
|
|
|
| 5 |
A |
1229 |
1173 |
127.28 |
|
|
|
| 6 |
A |
1093 |
1043 |
95.98 |
|
|
|
| 7 |
A |
712 |
679 |
2.49 |
|
|
|
| 8 |
A |
636 |
607 |
0.60 |
|
|
|
| 9 |
A |
205 |
196 |
236.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7124.8 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 6798.5 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.