Jump to
S1C2
Energy calculated at M06-2X/STO-3G
| hartrees |
Energy at 0K | -543.891335 |
Energy at 298.15K | |
HF Energy | -543.891335 |
Nuclear repulsion energy | 345.757610 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at M06-2X/STO-3G
Geometric Data calculated at M06-2X/STO-3G
Point Group is D4h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
1.037 |
0.000 |
C2 |
1.037 |
0.000 |
0.000 |
C3 |
0.000 |
-1.037 |
0.000 |
C4 |
-1.037 |
0.000 |
0.000 |
F5 |
0.000 |
2.381 |
0.000 |
F6 |
2.381 |
0.000 |
0.000 |
F7 |
0.000 |
-2.381 |
0.000 |
F8 |
-2.381 |
0.000 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
C1 | | 1.4661 | 2.0734 | 1.4661 | 1.3444 | 2.5970 | 3.4178 | 2.5970 |
C2 | 1.4661 | | 1.4661 | 2.0734 | 2.5970 | 1.3444 | 2.5970 | 3.4178 | C3 | 2.0734 | 1.4661 | | 1.4661 | 3.4178 | 2.5970 | 1.3444 | 2.5970 | C4 | 1.4661 | 2.0734 | 1.4661 | | 2.5970 | 3.4178 | 2.5970 | 1.3444 | F5 | 1.3444 | 2.5970 | 3.4178 | 2.5970 | | 3.3674 | 4.7622 | 3.3674 | F6 | 2.5970 | 1.3444 | 2.5970 | 3.4178 | 3.3674 | | 3.3674 | 4.7622 | F7 | 3.4178 | 2.5970 | 1.3444 | 2.5970 | 4.7622 | 3.3674 | | 3.3674 | F8 | 2.5970 | 3.4178 | 2.5970 | 1.3444 | 3.3674 | 4.7622 | 3.3674 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
90.000 |
|
C1 |
C2 |
F6 |
135.000 |
C1 |
C4 |
C3 |
90.000 |
|
C1 |
C4 |
F8 |
135.000 |
C2 |
C1 |
C4 |
90.000 |
|
C2 |
C1 |
F5 |
135.000 |
C2 |
C3 |
C4 |
90.000 |
|
C2 |
C3 |
F7 |
135.000 |
C3 |
C2 |
F6 |
135.000 |
|
C3 |
C4 |
F8 |
135.000 |
C4 |
C1 |
F5 |
135.000 |
|
C4 |
C3 |
F7 |
135.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.174 |
|
|
|
2 |
C |
-0.069 |
|
|
|
3 |
C |
0.174 |
|
|
|
4 |
C |
-0.069 |
|
|
|
5 |
F |
-0.006 |
|
|
|
6 |
F |
-0.099 |
|
|
|
7 |
F |
-0.006 |
|
|
|
8 |
F |
-0.099 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.237 |
0.000 |
0.000 |
y |
0.000 |
-31.945 |
0.000 |
z |
0.000 |
0.000 |
-35.527 |
|
Traceless |
| x | y | z |
x |
-8.501 |
0.000 |
0.000 |
y |
0.000 |
6.937 |
0.000 |
z |
0.000 |
0.000 |
1.564 |
|
Polar |
3z2-r2 | 3.128 |
x2-y2 | -10.293 |
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 |
5.226 |
0.000 |
0.000 |
y |
0.000 |
6.311 |
0.000 |
z |
0.000 |
0.000 |
0.985 |
<r2> (average value of r
2) Å
2
<r2> |
252.744 |
(<r2>)1/2 |
15.898 |
Jump to
S1C1
Energy calculated at M06-2X/STO-3G
| hartrees |
Energy at 0K | -543.991085 |
Energy at 298.15K | |
HF Energy | -543.991085 |
Nuclear repulsion energy | 344.996394 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at M06-2X/STO-3G
Geometric Data calculated at M06-2X/STO-3G
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.003 |
0.805 |
0.673 |
C2 |
-0.003 |
-0.805 |
0.673 |
C3 |
-0.003 |
-0.805 |
-0.673 |
C4 |
0.003 |
0.805 |
-0.673 |
F5 |
-0.003 |
1.699 |
1.677 |
F6 |
0.003 |
-1.699 |
1.677 |
F7 |
0.003 |
-1.699 |
-1.677 |
F8 |
-0.003 |
1.699 |
-1.677 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
C1 | | 1.6108 | 2.0988 | 1.3455 | 1.3444 | 2.6984 | 3.4342 | 2.5139 |
C2 | 1.6108 | | 1.3455 | 2.0988 | 2.6984 | 1.3444 | 2.5139 | 3.4342 | C3 | 2.0988 | 1.3455 | | 1.6108 | 3.4342 | 2.5139 | 1.3444 | 2.6984 | C4 | 1.3455 | 2.0988 | 1.6108 | | 2.5139 | 3.4342 | 2.6984 | 1.3444 | F5 | 1.3444 | 2.6984 | 3.4342 | 2.5139 | | 3.3985 | 4.7747 | 3.3538 | F6 | 2.6984 | 1.3444 | 2.5139 | 3.4342 | 3.3985 | | 3.3538 | 4.7747 | F7 | 3.4342 | 2.5139 | 1.3444 | 2.6984 | 4.7747 | 3.3538 | | 3.3985 | F8 | 2.5139 | 3.4342 | 2.6984 | 1.3444 | 3.3538 | 4.7747 | 3.3985 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
90.000 |
|
C1 |
C2 |
F6 |
131.674 |
C1 |
C4 |
C3 |
90.000 |
|
C1 |
C4 |
F8 |
138.324 |
C2 |
C1 |
C4 |
90.000 |
|
C2 |
C1 |
F5 |
131.674 |
C2 |
C3 |
C4 |
90.000 |
|
C2 |
C3 |
F7 |
138.324 |
C3 |
C2 |
F6 |
138.324 |
|
C3 |
C4 |
F8 |
131.674 |
C4 |
C1 |
F5 |
138.324 |
|
C4 |
C3 |
F7 |
131.674 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.058 |
|
|
|
2 |
C |
0.058 |
|
|
|
3 |
C |
0.058 |
|
|
|
4 |
C |
0.058 |
|
|
|
5 |
F |
-0.058 |
|
|
|
6 |
F |
-0.058 |
|
|
|
7 |
F |
-0.058 |
|
|
|
8 |
F |
-0.058 |
|
|
|
Electric dipole moments
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.548 |
0.006 |
0.000 |
y |
0.006 |
-37.137 |
0.000 |
z |
0.000 |
0.000 |
-37.292 |
|
Traceless |
| x | y | z |
x |
1.666 |
0.006 |
0.000 |
y |
0.006 |
-0.716 |
0.000 |
z |
0.000 |
0.000 |
-0.950 |
|
Polar |
3z2-r2 | -1.900 |
x2-y2 | 1.588 |
xy | 0.006 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.226 |
0.000 |
0.000 |
y |
0.000 |
6.311 |
0.000 |
z |
0.000 |
0.000 |
0.985 |
<r2> (average value of r
2) Å
2
<r2> |
254.507 |
(<r2>)1/2 |
15.953 |