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' |
3542 |
3542 |
0.18 |
|
|
|
| 2 |
A' |
3101 |
3101 |
33.60 |
|
|
|
| 3 |
A' |
3021 |
3021 |
69.74 |
|
|
|
| 4 |
A' |
1685 |
1685 |
20.30 |
|
|
|
| 5 |
A' |
1522 |
1522 |
5.63 |
|
|
|
| 6 |
A' |
1480 |
1480 |
1.87 |
|
|
|
| 7 |
A' |
1197 |
1197 |
8.63 |
|
|
|
| 8 |
A' |
1083 |
1083 |
10.05 |
|
|
|
| 9 |
A' |
874 |
874 |
141.67 |
|
|
|
| 10 |
A" |
3621 |
3621 |
0.84 |
|
|
|
| 11 |
A" |
3136 |
3136 |
29.03 |
|
|
|
| 12 |
A" |
1541 |
1541 |
3.29 |
|
|
|
| 13 |
A" |
1371 |
1371 |
0.05 |
|
|
|
| 14 |
A" |
987 |
987 |
0.03 |
|
|
|
| 15 |
A" |
304 |
304 |
34.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14232.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14232.7 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.