Vibrational Frequencies calculated at CCSD/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' |
3123 |
2978 |
16.53 |
|
|
|
| 2 |
A' |
1528 |
1457 |
0.28 |
|
|
|
| 3 |
A' |
1355 |
1292 |
88.43 |
|
|
|
| 4 |
A' |
1117 |
1065 |
197.59 |
|
|
|
| 5 |
A' |
576 |
549 |
40.96 |
|
|
|
| 6 |
A' |
273 |
261 |
0.42 |
|
|
|
| 7 |
A" |
3205 |
3056 |
6.25 |
|
|
|
| 8 |
A" |
1282 |
1222 |
3.39 |
|
|
|
| 9 |
A" |
898 |
856 |
0.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6678.5 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 6367.9 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.