Vibrational Frequencies calculated at CCSD=FULL/6-31G(2df,p)
| 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' |
3295 |
3103 |
0.28 |
|
|
|
| 2 |
A' |
3200 |
3014 |
2.29 |
|
|
|
| 3 |
A' |
2420 |
2279 |
78.88 |
|
|
|
| 4 |
A' |
1479 |
1393 |
0.50 |
|
|
|
| 5 |
A' |
1056 |
994 |
27.42 |
|
|
|
| 6 |
A' |
1016 |
956 |
0.36 |
|
|
|
| 7 |
A' |
749 |
705 |
0.57 |
|
|
|
| 8 |
A" |
928 |
874 |
35.31 |
|
|
|
| 9 |
A" |
871 |
820 |
25.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7506.7 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 7068.3 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.