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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C6H3F3 (Benzene trifluoride 123)
1A1 C2V
1910171554
InChI=1S/C6H3F3/c7-4-2-1-3-5(8)6(4)9/h1-3H INChIKey=AJKNNUJQFALRIK-UHFFFAOYSA-N
MP2/3-21G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.7179 |
|
0.7179 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2112 |
0.0117 |
|
0.0117 |
0.0000 |
1.2112 |
C3 |
0.0000 |
-1.2112 |
0.0117 |
|
0.0117 |
0.0000 |
-1.2112 |
C4 |
0.0000 |
1.2159 |
-1.3864 |
|
-1.3864 |
0.0000 |
1.2159 |
C5 |
0.0000 |
-1.2159 |
-1.3864 |
|
-1.3864 |
0.0000 |
-1.2159 |
C6 |
0.0000 |
0.0000 |
-2.0873 |
|
-2.0873 |
0.0000 |
0.0000 |
F7 |
0.0000 |
0.0000 |
2.0862 |
|
2.0862 |
0.0000 |
0.0000 |
F8 |
0.0000 |
2.3855 |
0.7176 |
|
0.7176 |
0.0000 |
2.3855 |
F9 |
0.0000 |
-2.3855 |
0.7176 |
|
0.7176 |
0.0000 |
-2.3855 |
H10 |
0.0000 |
2.1677 |
-1.9038 |
|
-1.9038 |
0.0000 |
2.1677 |
H11 |
0.0000 |
-2.1677 |
-1.9038 |
|
-1.9038 |
0.0000 |
-2.1677 |
H12 |
0.0000 |
0.0000 |
-3.1726 |
|
-3.1726 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
F9 |
H10 |
H11 |
H12 |
C1 |
|
1.4021 |
1.4021 |
2.4304 |
2.4304 |
2.8053 |
1.3682 |
2.3855 |
2.3855 |
3.4018 |
3.4018 |
3.8906 |
C2 |
1.4021 |
| 2.4224 |
1.3981 |
2.8010 |
2.4234 |
2.4022 |
1.3702 |
3.6653 |
2.1410 |
3.8840 |
3.4069 |
C3 |
1.4021 |
2.4224 |
| 2.8010 |
1.3981 |
2.4234 |
2.4022 |
3.6653 |
1.3702 |
3.8840 |
2.1410 |
3.4069 |
C4 |
2.4304 |
1.3981 |
2.8010 |
| 2.4319 |
1.4035 |
3.6793 |
2.4072 |
4.1710 |
1.0833 |
3.4230 |
2.1608 |
C5 |
2.4304 |
2.8010 |
1.3981 |
2.4319 |
|
1.4035 |
3.6793 |
4.1710 |
2.4072 |
3.4230 |
1.0833 |
2.1608 |
C6 |
2.8053 |
2.4234 |
2.4234 |
1.4035 |
1.4035 |
| 4.1735 |
3.6822 |
3.6822 |
2.1754 |
2.1754 |
1.0853 |
F7 |
1.3682 |
2.4022 |
2.4022 |
3.6793 |
3.6793 |
4.1735 |
| 2.7502 |
2.7502 |
4.5408 |
4.5408 |
5.2588 |
F8 |
2.3855 |
1.3702 |
3.6653 |
2.4072 |
4.1710 |
3.6822 |
2.7502 |
| 4.7710 |
2.6304 |
5.2539 |
4.5634 |
F9 |
2.3855 |
3.6653 |
1.3702 |
4.1710 |
2.4072 |
3.6822 |
2.7502 |
4.7710 |
| 5.2539 |
2.6304 |
4.5634 |
H10 |
3.4018 |
2.1410 |
3.8840 |
1.0833 |
3.4230 |
2.1754 |
4.5408 |
2.6304 |
5.2539 |
| 4.3354 |
2.5117 |
H11 |
3.4018 |
3.8840 |
2.1410 |
3.4230 |
1.0833 |
2.1754 |
4.5408 |
5.2539 |
2.6304 |
4.3354 |
| 2.5117 |
H12 |
3.8906 |
3.4069 |
3.4069 |
2.1608 |
2.1608 |
1.0853 |
5.2588 |
4.5634 |
4.5634 |
2.5117 |
2.5117 |
|
Maximum atom distance is 5.2588Å
between atoms F7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
120.442 |
|
C1 |
C2 |
F8 |
118.742 |
C1 |
C3 |
C5 |
120.442 |
|
C1 |
C3 |
F9 |
118.742 |
C2 |
C1 |
C3 |
119.506 |
|
C2 |
C1 |
F7 |
120.247 |
C2 |
C4 |
C6 |
119.767 |
|
C3 |
C1 |
F7 |
120.247 |
C3 |
C5 |
C6 |
119.767 |
|
C4 |
C2 |
F8 |
120.817 |
C4 |
C6 |
C5 |
120.076 |
|
C5 |
C3 |
F9 |
120.817 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C4 |
H10 |
118.724 |
|
C3 |
C5 |
H11 |
118.724 |
C4 |
C6 |
H12 |
119.962 |
|
C5 |
C6 |
H12 |
119.962 |
C6 |
C4 |
H10 |
121.509 |
|
C6 |
C5 |
H11 |
121.509 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.