Vibrational Frequencies calculated at PBEPBE/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2958 |
2931 |
51.65 |
117.49 |
0.10 |
0.19 |
2 |
A1 |
1469 |
1455 |
1.10 |
6.64 |
0.73 |
0.84 |
3 |
A1 |
1078 |
1068 |
97.74 |
3.79 |
0.31 |
0.47 |
4 |
A1 |
508 |
503 |
3.82 |
2.21 |
0.72 |
0.84 |
5 |
A2 |
1221 |
1210 |
0.00 |
11.90 |
0.75 |
0.86 |
6 |
B1 |
3027 |
2999 |
59.92 |
53.65 |
0.75 |
0.86 |
7 |
B1 |
1143 |
1133 |
17.75 |
2.33 |
0.75 |
0.86 |
8 |
B2 |
1419 |
1406 |
25.86 |
5.29 |
0.75 |
0.86 |
9 |
B2 |
1050 |
1041 |
234.16 |
2.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6936.0 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 6872.9 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 PBEPBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.224 |
|
|
|
2 |
H |
0.100 |
|
|
|
3 |
H |
0.100 |
|
|
|
4 |
F |
-0.212 |
|
|
|
5 |
F |
-0.212 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.789 |
1.789 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.232 |
0.000 |
0.000 |
y |
0.000 |
-18.677 |
0.000 |
z |
0.000 |
0.000 |
-15.171 |
|
Traceless |
| x | y | z |
x |
1.692 |
0.000 |
0.000 |
y |
0.000 |
-3.476 |
0.000 |
z |
0.000 |
0.000 |
1.784 |
|
Polar |
3z2-r2 | 3.568 |
x2-y2 | 3.445 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.952 |
0.000 |
0.000 |
y |
0.000 |
2.160 |
0.000 |
z |
0.000 |
0.000 |
2.031 |
<r2> (average value of r
2) Å
2
<r2> |
39.873 |
(<r2>)1/2 |
6.315 |