Vibrational Frequencies calculated at PBEPBE/6-31+G**
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 |
3184 |
3148 |
6.71 |
|
|
|
2 |
A1 |
1709 |
1690 |
62.02 |
|
|
|
3 |
A1 |
1240 |
1226 |
39.32 |
|
|
|
4 |
A1 |
988 |
977 |
63.03 |
|
|
|
5 |
A1 |
223 |
221 |
1.71 |
|
|
|
6 |
A2 |
798 |
789 |
0.00 |
|
|
|
7 |
A2 |
485 |
479 |
0.00 |
|
|
|
8 |
B1 |
737 |
729 |
58.11 |
|
|
|
9 |
B2 |
3162 |
3126 |
4.71 |
|
|
|
10 |
B2 |
1339 |
1324 |
31.04 |
|
|
|
11 |
B2 |
1107 |
1094 |
129.54 |
|
|
|
12 |
B2 |
744 |
736 |
27.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7858.8 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 7769.2 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 PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.084 |
|
|
|
2 |
C |
0.084 |
|
|
|
3 |
F |
-0.250 |
|
|
|
4 |
F |
-0.250 |
|
|
|
5 |
H |
0.166 |
|
|
|
6 |
H |
0.166 |
|
|
|
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 |
2.422 |
2.422 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.030 |
0.000 |
0.000 |
y |
0.000 |
-22.478 |
0.000 |
z |
0.000 |
0.000 |
-20.080 |
|
Traceless |
| x | y | z |
x |
-1.751 |
0.000 |
0.000 |
y |
0.000 |
-0.923 |
0.000 |
z |
0.000 |
0.000 |
2.675 |
|
Polar |
3z2-r2 | 5.350 |
x2-y2 | -0.552 |
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 |
2.839 |
0.000 |
0.000 |
y |
0.000 |
5.403 |
0.000 |
z |
0.000 |
0.000 |
3.838 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |