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' |
3185 |
3185 |
2.71 |
|
|
|
| 2 |
A' |
3121 |
3121 |
7.89 |
|
|
|
| 3 |
A' |
1987 |
1987 |
278.02 |
|
|
|
| 4 |
A' |
1539 |
1539 |
1.86 |
|
|
|
| 5 |
A' |
1233 |
1233 |
13.69 |
|
|
|
| 6 |
A' |
923 |
923 |
435.44 |
|
|
|
| 7 |
A' |
769 |
769 |
76.20 |
|
|
|
| 8 |
A' |
486 |
486 |
35.94 |
|
|
|
| 9 |
A" |
3293 |
3293 |
1.15 |
|
|
|
| 10 |
A" |
1170 |
1170 |
8.26 |
|
|
|
| 11 |
A" |
979 |
979 |
9.98 |
|
|
|
| 12 |
A" |
343 |
343 |
3.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9513.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9513.7 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.