Vibrational Frequencies calculated at CCSD(T)/6-31+G**
| 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' |
3280 |
3148 |
|
|
|
|
| 2 |
A' |
3149 |
3022 |
|
|
|
|
| 3 |
A' |
2241 |
2151 |
|
|
|
|
| 4 |
A' |
1675 |
1607 |
|
|
|
|
| 5 |
A' |
1512 |
1451 |
|
|
|
|
| 6 |
A' |
1244 |
1193 |
|
|
|
|
| 7 |
A' |
928 |
890 |
|
|
|
|
| 8 |
A' |
606 |
581 |
|
|
|
|
| 9 |
A' |
239 |
230 |
|
|
|
|
| 10 |
A" |
1074 |
1030 |
|
|
|
|
| 11 |
A" |
756 |
726 |
|
|
|
|
| 12 |
A" |
322 |
309 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8512.4 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 8168.5 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.