Vibrational Frequencies calculated at B2PLYP=FULL/daug-cc-pVTZ
| 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' |
3464 |
3464 |
0.99 |
|
|
|
| 2 |
A' |
3152 |
3152 |
25.26 |
|
|
|
| 3 |
A' |
3056 |
3056 |
46.31 |
|
|
|
| 4 |
A' |
1694 |
1694 |
17.87 |
|
|
|
| 5 |
A' |
1494 |
1494 |
7.17 |
|
|
|
| 6 |
A' |
1375 |
1375 |
40.90 |
|
|
|
| 7 |
A' |
1076 |
1076 |
35.72 |
|
|
|
| 8 |
A" |
1166 |
1166 |
43.58 |
|
|
|
| 9 |
A" |
1104 |
1104 |
15.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8790.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8790.9 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.