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' |
3488 |
3488 |
0.55 |
|
|
|
2 |
A' |
3176 |
3176 |
25.77 |
|
|
|
3 |
A' |
3079 |
3079 |
35.77 |
|
|
|
4 |
A' |
1721 |
1721 |
14.21 |
|
|
|
5 |
A' |
1512 |
1512 |
6.46 |
|
|
|
6 |
A' |
1398 |
1398 |
40.45 |
|
|
|
7 |
A' |
1088 |
1088 |
35.66 |
|
|
|
8 |
A" |
1178 |
1178 |
43.55 |
|
|
|
9 |
A" |
1107 |
1107 |
15.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8873.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8873.2 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.