Vibrational Frequencies calculated at CCSD/Def2TZVPP
| 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' |
3487 |
3487 |
0.61 |
|
|
|
| 2 |
A' |
3178 |
3178 |
26.25 |
|
|
|
| 3 |
A' |
3080 |
3080 |
35.86 |
|
|
|
| 4 |
A' |
1717 |
1717 |
14.27 |
|
|
|
| 5 |
A' |
1508 |
1508 |
6.15 |
|
|
|
| 6 |
A' |
1398 |
1398 |
39.85 |
|
|
|
| 7 |
A' |
1086 |
1086 |
35.44 |
|
|
|
| 8 |
A" |
1174 |
1174 |
43.56 |
|
|
|
| 9 |
A" |
1102 |
1102 |
15.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8865.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8865.1 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.