Vibrational Frequencies calculated at CCSD=FULL/cc-pVTZ
| 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' |
3500 |
3319 |
0.47 |
|
|
|
| 2 |
A' |
3180 |
3015 |
26.49 |
|
|
|
| 3 |
A' |
3101 |
2940 |
37.41 |
|
|
|
| 4 |
A' |
1732 |
1642 |
13.89 |
|
|
|
| 5 |
A' |
1518 |
1439 |
6.45 |
|
|
|
| 6 |
A' |
1405 |
1332 |
40.74 |
|
|
|
| 7 |
A' |
1096 |
1039 |
36.82 |
|
|
|
| 8 |
A" |
1189 |
1127 |
46.81 |
|
|
|
| 9 |
A" |
1127 |
1068 |
13.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8923.4 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 8460.3 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.