Vibrational Frequencies calculated at CCSD(T)/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 |
2673 |
2572 |
|
|
|
|
| 2 |
A1 |
2158 |
2076 |
|
|
|
|
| 3 |
A1 |
1286 |
1237 |
|
|
|
|
| 4 |
A1 |
874 |
840 |
|
|
|
|
| 5 |
A2 |
798 |
768 |
|
|
|
|
| 6 |
B1 |
2792 |
2686 |
|
|
|
|
| 7 |
B1 |
1091 |
1050 |
|
|
|
|
| 8 |
B2 |
2026 |
1949 |
|
|
|
|
| 9 |
B2 |
784 |
755 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7241.1 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 6966.7 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.