Vibrational Frequencies calculated at CCSD=FULL/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 |
A1 |
1639 |
1554 |
0.00 |
|
|
|
| 2 |
A1 |
758 |
718 |
0.00 |
|
|
|
| 3 |
A1 |
405 |
384 |
0.00 |
|
|
|
| 4 |
B1 |
164 |
155 |
0.00 |
|
|
|
| 5 |
B2 |
2200 |
2086 |
952.38 |
|
|
|
| 6 |
B2 |
1093 |
1037 |
523.89 |
|
|
|
| 7 |
B2 |
602 |
571 |
19.94 |
|
|
|
| 8 |
E |
1334 |
1265 |
273.20 |
|
|
|
| 8 |
E |
1334 |
1265 |
273.20 |
|
|
|
| 9 |
E |
659 |
624 |
24.17 |
|
|
|
| 9 |
E |
659 |
624 |
24.17 |
|
|
|
| 10 |
E |
571 |
541 |
1.50 |
|
|
|
| 10 |
E |
571 |
541 |
1.50 |
|
|
|
| 11 |
E |
88 |
83 |
0.01 |
|
|
|
| 11 |
E |
88 |
83 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6081.8 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 5766.2 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.