Vibrational Frequencies calculated at CCSD=FULL/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' |
3641 |
3641 |
28.32 |
|
|
|
| 2 |
A' |
3504 |
3504 |
0.03 |
|
|
|
| 3 |
A' |
2954 |
2954 |
99.55 |
|
|
|
| 4 |
A' |
1714 |
1714 |
24.14 |
|
|
|
| 5 |
A' |
1450 |
1450 |
19.39 |
|
|
|
| 6 |
A' |
1421 |
1421 |
16.83 |
|
|
|
| 7 |
A' |
1084 |
1084 |
18.23 |
|
|
|
| 8 |
A" |
1170 |
1170 |
11.24 |
|
|
|
| 9 |
A" |
799 |
799 |
160.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8868.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8868.3 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.