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' |
3881 |
3724 |
|
|
|
|
| 2 |
A' |
3562 |
3419 |
|
|
|
|
| 3 |
A' |
3120 |
2994 |
|
|
|
|
| 4 |
A' |
1750 |
1679 |
|
|
|
|
| 5 |
A' |
1447 |
1388 |
|
|
|
|
| 6 |
A' |
1343 |
1289 |
|
|
|
|
| 7 |
A' |
1200 |
1152 |
|
|
|
|
| 8 |
A' |
1068 |
1025 |
|
|
|
|
| 9 |
A' |
605 |
580 |
|
|
|
|
| 10 |
A" |
1024 |
983 |
|
|
|
|
| 11 |
A" |
827 |
794 |
|
|
|
|
| 12 |
A" |
356 |
342 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10091.8 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 9684.1 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.