Vibrational Frequencies calculated at CCSD(T)/6-311G*
| 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' |
3421 |
3293 |
|
|
|
|
| 2 |
A' |
3143 |
3025 |
|
|
|
|
| 3 |
A' |
3032 |
2919 |
|
|
|
|
| 4 |
A' |
1677 |
1614 |
|
|
|
|
| 5 |
A' |
1490 |
1435 |
|
|
|
|
| 6 |
A' |
1415 |
1362 |
|
|
|
|
| 7 |
A' |
1093 |
1052 |
|
|
|
|
| 8 |
A" |
1170 |
1127 |
|
|
|
|
| 9 |
A" |
1066 |
1026 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8753.3 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 8425.9 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.