Vibrational Frequencies calculated at CCSD/6-311+G(3df,2p)
| 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 |
2325 |
2193 |
55.52 |
|
|
|
| 2 |
A1 |
1001 |
944 |
129.85 |
|
|
|
| 3 |
A1 |
867 |
818 |
76.53 |
|
|
|
| 4 |
A1 |
323 |
305 |
18.87 |
|
|
|
| 5 |
A2 |
747 |
704 |
0.00 |
|
|
|
| 6 |
B1 |
2334 |
2202 |
137.93 |
|
|
|
| 7 |
B1 |
723 |
682 |
136.88 |
|
|
|
| 8 |
B2 |
986 |
929 |
311.78 |
|
|
|
| 9 |
B2 |
913 |
861 |
2.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5109.0 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 4818.3 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.