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' |
3898 |
3898 |
42.43 |
|
|
|
2 |
A' |
3496 |
3496 |
0.94 |
|
|
|
3 |
A' |
1701 |
1701 |
15.54 |
|
|
|
4 |
A' |
1437 |
1437 |
27.60 |
|
|
|
5 |
A' |
1178 |
1178 |
129.88 |
|
|
|
6 |
A' |
983 |
983 |
11.15 |
|
|
|
7 |
A" |
3577 |
3577 |
1.32 |
|
|
|
8 |
A" |
1360 |
1360 |
0.17 |
|
|
|
9 |
A" |
427 |
427 |
177.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9028.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9028.8 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.