Vibrational Frequencies calculated at TPSSh/aug-cc-pVTZ
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' |
1258 |
1215 |
306.59 |
|
|
|
2 |
A' |
1173 |
1132 |
324.96 |
|
|
|
3 |
A' |
993 |
959 |
25.46 |
|
|
|
4 |
A' |
875 |
844 |
4.04 |
|
|
|
5 |
A' |
667 |
644 |
11.03 |
|
|
|
6 |
A' |
567 |
547 |
2.89 |
|
|
|
7 |
A' |
423 |
408 |
0.43 |
|
|
|
8 |
A' |
244 |
235 |
1.06 |
|
|
|
9 |
A" |
1217 |
1175 |
367.08 |
|
|
|
10 |
A" |
588 |
568 |
3.38 |
|
|
|
11 |
A" |
416 |
401 |
0.00 |
|
|
|
12 |
A" |
131 |
127 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4275.9 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 4127.1 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.108 |
|
|
|
2 |
O |
-0.107 |
|
|
|
3 |
F |
-0.185 |
|
|
|
4 |
F |
-0.255 |
|
|
|
5 |
F |
-0.281 |
|
|
|
6 |
F |
-0.281 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.318 |
0.241 |
0.000 |
0.399 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.113 |
0.574 |
0.000 |
y |
0.574 |
4.214 |
0.000 |
z |
0.000 |
0.000 |
3.414 |
<r2> (average value of r
2) Å
2
<r2> |
120.423 |
(<r2>)1/2 |
10.974 |