Vibrational Frequencies calculated at CCSD/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 |
A1 |
3251 |
3074 |
6.34 |
|
|
|
| 2 |
A1 |
1832 |
1732 |
245.35 |
|
|
|
| 3 |
A1 |
1434 |
1356 |
1.73 |
|
|
|
| 4 |
A1 |
970 |
917 |
65.25 |
|
|
|
| 5 |
A1 |
565 |
534 |
4.91 |
|
|
|
| 6 |
A2 |
746 |
706 |
0.00 |
|
|
|
| 7 |
B1 |
843 |
797 |
68.21 |
|
|
|
| 8 |
B1 |
662 |
626 |
1.73 |
|
|
|
| 9 |
B2 |
3358 |
3175 |
0.31 |
|
|
|
| 10 |
B2 |
1403 |
1326 |
202.34 |
|
|
|
| 11 |
B2 |
991 |
937 |
11.27 |
|
|
|
| 12 |
B2 |
442 |
418 |
1.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8248.7 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 7799.1 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.