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 |
A |
3084 |
3052 |
12.63 |
|
|
|
2 |
A |
3065 |
3033 |
13.55 |
|
|
|
3 |
A |
3033 |
3001 |
18.52 |
|
|
|
4 |
A |
2987 |
2956 |
6.99 |
|
|
|
5 |
A |
1453 |
1438 |
4.58 |
|
|
|
6 |
A |
1448 |
1433 |
4.74 |
|
|
|
7 |
A |
1382 |
1368 |
31.50 |
|
|
|
8 |
A |
1339 |
1325 |
6.95 |
|
|
|
9 |
A |
1275 |
1262 |
50.04 |
|
|
|
10 |
A |
1110 |
1098 |
47.90 |
|
|
|
11 |
A |
1099 |
1087 |
94.74 |
|
|
|
12 |
A |
1009 |
998 |
28.95 |
|
|
|
13 |
A |
883 |
874 |
58.66 |
|
|
|
14 |
A |
646 |
639 |
82.26 |
|
|
|
15 |
A |
463 |
458 |
10.55 |
|
|
|
16 |
A |
364 |
360 |
1.80 |
|
|
|
17 |
A |
314 |
311 |
1.81 |
|
|
|
18 |
A |
264 |
261 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12608.3 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12477.1 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.055 |
|
|
|
2 |
C |
-0.650 |
|
|
|
3 |
H |
0.249 |
|
|
|
4 |
F |
-0.190 |
|
|
|
5 |
Cl |
-0.083 |
|
|
|
6 |
H |
0.250 |
|
|
|
7 |
H |
0.238 |
|
|
|
8 |
H |
0.240 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.629 |
-1.395 |
0.950 |
2.346 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.249 |
-1.470 |
0.622 |
y |
-1.470 |
-31.969 |
0.460 |
z |
0.622 |
0.460 |
-29.811 |
|
Traceless |
| x | y | z |
x |
-0.359 |
-1.470 |
0.622 |
y |
-1.470 |
-1.439 |
0.460 |
z |
0.622 |
0.460 |
1.798 |
|
Polar |
3z2-r2 | 3.596 |
x2-y2 | 0.720 |
xy | -1.470 |
xz | 0.622 |
yz | 0.460 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.857 |
-0.048 |
0.314 |
y |
-0.048 |
4.475 |
0.115 |
z |
0.314 |
0.115 |
4.211 |
<r2> (average value of r
2) Å
2
<r2> |
107.367 |
(<r2>)1/2 |
10.362 |