Vibrational Frequencies calculated at CCSD/6-31G*
| 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 |
3242 |
3062 |
4.15 |
|
|
|
| 2 |
A1 |
1833 |
1731 |
224.67 |
|
|
|
| 3 |
A1 |
1442 |
1362 |
2.28 |
|
|
|
| 4 |
A1 |
951 |
898 |
71.01 |
|
|
|
| 5 |
A1 |
543 |
512 |
5.33 |
|
|
|
| 6 |
A2 |
737 |
696 |
0.00 |
|
|
|
| 7 |
B1 |
814 |
769 |
77.90 |
|
|
|
| 8 |
B1 |
609 |
575 |
5.92 |
|
|
|
| 9 |
B2 |
3343 |
3157 |
0.00 |
|
|
|
| 10 |
B2 |
1387 |
1310 |
214.42 |
|
|
|
| 11 |
B2 |
989 |
934 |
12.84 |
|
|
|
| 12 |
B2 |
437 |
413 |
1.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8163.4 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 7708.7 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.