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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H4F2 (orthodifluorobenzene)
1A1 C2V
1910171554
InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H INChIKey=GOYDNIKZWGIXJT-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7019 |
-0.5425 |
|
-0.5425 |
0.7019 |
0.0000 |
| C2 |
0.0000 |
-0.7019 |
-0.5425 |
|
-0.5425 |
-0.7019 |
0.0000 |
| C3 |
0.0000 |
-1.4053 |
0.6657 |
|
0.6657 |
-1.4053 |
0.0000 |
| C4 |
0.0000 |
-0.7022 |
1.8798 |
|
1.8798 |
-0.7022 |
0.0000 |
| C5 |
0.0000 |
0.7022 |
1.8798 |
|
1.8798 |
0.7022 |
0.0000 |
| C6 |
0.0000 |
1.4053 |
0.6657 |
|
0.6657 |
1.4053 |
0.0000 |
| F7 |
0.0000 |
1.3625 |
-1.7199 |
|
-1.7199 |
1.3625 |
0.0000 |
| F8 |
0.0000 |
-1.3625 |
-1.7199 |
|
-1.7199 |
-1.3625 |
0.0000 |
| H9 |
0.0000 |
-2.5037 |
0.6328 |
|
0.6328 |
-2.5037 |
0.0000 |
| H10 |
0.0000 |
-1.2571 |
2.8286 |
|
2.8286 |
-1.2571 |
0.0000 |
| H11 |
0.0000 |
1.2571 |
2.8286 |
|
2.8286 |
1.2571 |
0.0000 |
| H12 |
0.0000 |
2.5037 |
0.6328 |
|
0.6328 |
2.5037 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4038 |
2.4290 |
2.7998 |
2.4223 |
1.3980 |
1.3500 |
2.3766 |
3.4143 |
3.8990 |
3.4165 |
2.1512 |
| C2 |
1.4038 |
|
1.3980 |
2.4223 |
2.7998 |
2.4290 |
2.3766 |
1.3500 |
2.1512 |
3.4165 |
3.8990 |
3.4143 |
| C3 |
2.4290 |
1.3980 |
|
1.4030 |
2.4322 |
2.8106 |
3.6540 |
2.3859 |
1.0989 |
2.1680 |
3.4303 |
3.9092 |
| C4 |
2.7998 |
2.4223 |
1.4030 |
|
1.4045 |
2.4322 |
4.1498 |
3.6597 |
2.1910 |
1.0992 |
2.1770 |
3.4399 |
| C5 |
2.4223 |
2.7998 |
2.4322 |
1.4045 |
|
1.4030 |
3.6597 |
4.1498 |
3.4399 |
2.1770 |
1.0992 |
2.1910 |
| C6 |
1.3980 |
2.4290 |
2.8106 |
2.4322 |
1.4030 |
| 2.3859 |
3.6540 |
3.9092 |
3.4303 |
2.1680 |
1.0989 |
| F7 |
1.3500 |
2.3766 |
3.6540 |
4.1498 |
3.6597 |
2.3859 |
| 2.7250 |
4.5258 |
5.2489 |
4.5497 |
2.6148 |
| F8 |
2.3766 |
1.3500 |
2.3859 |
3.6597 |
4.1498 |
3.6540 |
2.7250 |
| 2.6148 |
4.5497 |
5.2489 |
4.5258 |
| H9 |
3.4143 |
2.1512 |
1.0989 |
2.1910 |
3.4399 |
3.9092 |
4.5258 |
2.6148 |
| 2.5250 |
4.3549 |
5.0075 |
| H10 |
3.8990 |
3.4165 |
2.1680 |
1.0992 |
2.1770 |
3.4303 |
5.2489 |
4.5497 |
2.5250 |
| 2.5142 |
4.3549 |
| H11 |
3.4165 |
3.8990 |
3.4303 |
2.1770 |
1.0992 |
2.1680 |
4.5497 |
5.2489 |
4.3549 |
2.5142 |
| 2.5250 |
| H12 |
2.1512 |
3.4143 |
3.9092 |
3.4399 |
2.1910 |
1.0989 |
2.6148 |
4.5258 |
5.0075 |
4.3549 |
2.5250 |
|
Maximum atom distance is 5.2489Å
between atoms F7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.207 |
|
C1 |
C2 |
F8 |
119.296 |
|
C1 |
C6 |
C5 |
119.718 |
|
C2 |
C1 |
C6 |
120.207 |
|
C2 |
C1 |
F7 |
119.296 |
|
C2 |
C3 |
C4 |
119.718 |
|
C3 |
C2 |
F8 |
120.496 |
|
C3 |
C4 |
C5 |
120.074 |
|
C4 |
C5 |
C6 |
120.074 |
|
C6 |
C1 |
F7 |
120.496 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H12 |
118.492 |
|
C2 |
C3 |
H9 |
118.492 |
|
C3 |
C4 |
H10 |
119.609 |
|
C4 |
C3 |
H9 |
121.789 |
|
C4 |
C5 |
H11 |
120.317 |
|
C5 |
C4 |
H10 |
120.317 |
|
C5 |
C6 |
H12 |
121.789 |
|
C6 |
C5 |
H11 |
119.609 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.