Vibrational Frequencies calculated at CCSD=FULL/cc-pVQZ
| 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' |
3651 |
3651 |
30.62 |
|
|
|
| 2 |
A' |
3518 |
3518 |
0.02 |
|
|
|
| 3 |
A' |
2972 |
2972 |
96.28 |
|
|
|
| 4 |
A' |
1718 |
1718 |
26.61 |
|
|
|
| 5 |
A' |
1463 |
1463 |
17.87 |
|
|
|
| 6 |
A' |
1423 |
1423 |
16.09 |
|
|
|
| 7 |
A' |
1089 |
1089 |
19.01 |
|
|
|
| 8 |
A" |
1171 |
1171 |
12.14 |
|
|
|
| 9 |
A" |
811 |
811 |
154.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8907.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8907.4 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.