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' |
3543 |
3543 |
0.16 |
|
|
|
| 2 |
A' |
3100 |
3100 |
32.91 |
|
|
|
| 3 |
A' |
3020 |
3020 |
69.20 |
|
|
|
| 4 |
A' |
1689 |
1689 |
20.60 |
|
|
|
| 5 |
A' |
1523 |
1523 |
5.81 |
|
|
|
| 6 |
A' |
1482 |
1482 |
1.70 |
|
|
|
| 7 |
A' |
1199 |
1199 |
8.31 |
|
|
|
| 8 |
A' |
1086 |
1086 |
10.29 |
|
|
|
| 9 |
A' |
874 |
874 |
143.02 |
|
|
|
| 10 |
A" |
3622 |
3622 |
0.95 |
|
|
|
| 11 |
A" |
3135 |
3135 |
28.36 |
|
|
|
| 12 |
A" |
1542 |
1542 |
3.43 |
|
|
|
| 13 |
A" |
1371 |
1371 |
0.07 |
|
|
|
| 14 |
A" |
988 |
988 |
0.02 |
|
|
|
| 15 |
A" |
305 |
305 |
34.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14239.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14239.5 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.