Vibrational Frequencies calculated at B97D3/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' |
1767 |
1742 |
156.02 |
|
|
|
2 |
A' |
1333 |
1315 |
230.02 |
|
|
|
3 |
A' |
1275 |
1257 |
206.47 |
|
|
|
4 |
A' |
1172 |
1155 |
140.07 |
|
|
|
5 |
A' |
1140 |
1124 |
172.89 |
|
|
|
6 |
A' |
1001 |
987 |
311.74 |
|
|
|
7 |
A' |
741 |
731 |
8.94 |
|
|
|
8 |
A' |
639 |
630 |
10.92 |
|
|
|
9 |
A' |
582 |
574 |
0.06 |
|
|
|
10 |
A' |
498 |
491 |
2.33 |
|
|
|
11 |
A' |
361 |
356 |
0.22 |
|
|
|
12 |
A' |
353 |
348 |
0.95 |
|
|
|
13 |
A' |
256 |
253 |
0.62 |
|
|
|
14 |
A' |
173 |
171 |
1.14 |
|
|
|
15 |
A" |
1090 |
1075 |
293.38 |
|
|
|
16 |
A" |
631 |
622 |
0.54 |
|
|
|
17 |
A" |
549 |
541 |
0.89 |
|
|
|
18 |
A" |
449 |
443 |
1.46 |
|
|
|
19 |
A" |
240 |
237 |
0.52 |
|
|
|
20 |
A" |
120 |
118 |
0.21 |
|
|
|
21 |
A" |
32 |
31 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7201.0 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 7100.2 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.305 |
|
|
|
2 |
C |
-0.041 |
|
|
|
3 |
C |
0.475 |
|
|
|
4 |
F |
-0.097 |
|
|
|
5 |
F |
-0.083 |
|
|
|
6 |
F |
-0.133 |
|
|
|
7 |
F |
-0.135 |
|
|
|
8 |
F |
-0.145 |
|
|
|
9 |
F |
-0.145 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.186 |
1.081 |
0.000 |
1.096 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.614 |
0.152 |
0.000 |
y |
0.152 |
-46.950 |
0.000 |
z |
0.000 |
0.000 |
-45.279 |
|
Traceless |
| x | y | z |
x |
-1.500 |
0.152 |
0.000 |
y |
0.152 |
-0.504 |
0.000 |
z |
0.000 |
0.000 |
2.004 |
|
Polar |
3z2-r2 | 4.007 |
x2-y2 | -0.664 |
xy | 0.152 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.770 |
0.354 |
0.000 |
y |
0.354 |
7.550 |
0.000 |
z |
0.000 |
0.000 |
4.242 |
<r2> (average value of r
2) Å
2
<r2> |
298.433 |
(<r2>)1/2 |
17.275 |