Vibrational Frequencies calculated at B2PLYP=FULL/cc-pV(T+d)Z
| 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' |
3245 |
3245 |
0.69 |
|
|
|
| 2 |
A' |
3157 |
3157 |
4.48 |
|
|
|
| 3 |
A' |
2378 |
2378 |
92.11 |
|
|
|
| 4 |
A' |
1464 |
1464 |
1.88 |
|
|
|
| 5 |
A' |
1046 |
1046 |
24.35 |
|
|
|
| 6 |
A' |
1003 |
1003 |
1.12 |
|
|
|
| 7 |
A' |
752 |
752 |
0.50 |
|
|
|
| 8 |
A" |
923 |
923 |
39.45 |
|
|
|
| 9 |
A" |
868 |
868 |
27.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7417.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7417.3 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.