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 |
A' |
3880 |
3829 |
|
|
|
|
| 2 |
A' |
3540 |
3493 |
|
|
|
|
| 3 |
A' |
3073 |
3033 |
|
|
|
|
| 4 |
A' |
1738 |
1715 |
|
|
|
|
| 5 |
A' |
1419 |
1400 |
|
|
|
|
| 6 |
A' |
1337 |
1320 |
|
|
|
|
| 7 |
A' |
1193 |
1178 |
|
|
|
|
| 8 |
A' |
1064 |
1050 |
|
|
|
|
| 9 |
A' |
611 |
603 |
|
|
|
|
| 10 |
A" |
1027 |
1014 |
|
|
|
|
| 11 |
A" |
831 |
820 |
|
|
|
|
| 12 |
A" |
402 |
396 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10057.2 cm
-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 9925.5 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.