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 |
3213 |
3034 |
0.71 |
|
|
|
| 2 |
A1 |
1710 |
1615 |
47.21 |
|
|
|
| 3 |
A1 |
1446 |
1366 |
0.03 |
|
|
|
| 4 |
A1 |
622 |
588 |
13.97 |
|
|
|
| 5 |
A1 |
309 |
292 |
0.14 |
|
|
|
| 6 |
A2 |
709 |
669 |
0.00 |
|
|
|
| 7 |
B1 |
904 |
854 |
50.04 |
|
|
|
| 8 |
B1 |
470 |
444 |
2.83 |
|
|
|
| 9 |
B2 |
3309 |
3124 |
0.08 |
|
|
|
| 10 |
B2 |
1147 |
1083 |
97.47 |
|
|
|
| 11 |
B2 |
833 |
787 |
65.36 |
|
|
|
| 12 |
B2 |
385 |
364 |
0.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7528.7 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 7109.3 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.