Vibrational Frequencies calculated at CCSD(T)/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 |
3080 |
3040 |
|
|
|
|
| 2 |
A1 |
1502 |
1482 |
|
|
|
|
| 3 |
A1 |
1072 |
1058 |
|
|
|
|
| 4 |
B1 |
1000 |
987 |
|
|
|
|
| 5 |
B2 |
3169 |
3127 |
|
|
|
|
| 6 |
B2 |
1004 |
991 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5413.1 cm
-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 5342.2 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.