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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
MP2/CEP-121G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7135 |
-0.5441 |
|
-0.5441 |
0.7135 |
0.0000 |
| C2 |
0.0000 |
-0.7135 |
-0.5441 |
|
-0.5441 |
-0.7135 |
0.0000 |
| C3 |
0.0000 |
-1.4309 |
0.6838 |
|
0.6838 |
-1.4309 |
0.0000 |
| C4 |
0.0000 |
-0.7149 |
1.9188 |
|
1.9188 |
-0.7149 |
0.0000 |
| C5 |
0.0000 |
0.7149 |
1.9188 |
|
1.9188 |
0.7149 |
0.0000 |
| C6 |
0.0000 |
1.4309 |
0.6838 |
|
0.6838 |
1.4309 |
0.0000 |
| F7 |
0.0000 |
1.4048 |
-1.7628 |
|
-1.7628 |
1.4048 |
0.0000 |
| F8 |
0.0000 |
-1.4048 |
-1.7628 |
|
-1.7628 |
-1.4048 |
0.0000 |
| H9 |
0.0000 |
-2.5225 |
0.6522 |
|
0.6522 |
-2.5225 |
0.0000 |
| H10 |
0.0000 |
-1.2665 |
2.8618 |
|
2.8618 |
-1.2665 |
0.0000 |
| H11 |
0.0000 |
1.2665 |
2.8618 |
|
2.8618 |
1.2665 |
0.0000 |
| H12 |
0.0000 |
2.5225 |
0.6522 |
|
0.6522 |
2.5225 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4270 |
2.4711 |
2.8472 |
2.4629 |
1.4221 |
1.4011 |
2.4438 |
3.4500 |
3.9396 |
3.4505 |
2.1688 |
| C2 |
1.4270 |
|
1.4221 |
2.4629 |
2.8472 |
2.4711 |
2.4438 |
1.4011 |
2.1688 |
3.4505 |
3.9396 |
3.4500 |
| C3 |
2.4711 |
1.4221 |
|
1.4276 |
2.4759 |
2.8619 |
3.7452 |
2.4467 |
1.0920 |
2.1842 |
3.4670 |
3.9535 |
| C4 |
2.8472 |
2.4629 |
1.4276 |
|
1.4299 |
2.4759 |
4.2482 |
3.7456 |
2.2071 |
1.0924 |
2.1944 |
3.4764 |
| C5 |
2.4629 |
2.8472 |
2.4759 |
1.4299 |
|
1.4276 |
3.7456 |
4.2482 |
3.4764 |
2.1944 |
1.0924 |
2.2071 |
| C6 |
1.4221 |
2.4711 |
2.8619 |
2.4759 |
1.4276 |
| 2.4467 |
3.7452 |
3.9535 |
3.4670 |
2.1842 |
1.0920 |
| F7 |
1.4011 |
2.4438 |
3.7452 |
4.2482 |
3.7456 |
2.4467 |
| 2.8095 |
4.6103 |
5.3406 |
4.6266 |
2.6611 |
| F8 |
2.4438 |
1.4011 |
2.4467 |
3.7456 |
4.2482 |
3.7452 |
2.8095 |
| 2.6611 |
4.6266 |
5.3406 |
4.6103 |
| H9 |
3.4500 |
2.1688 |
1.0920 |
2.2071 |
3.4764 |
3.9535 |
4.6103 |
2.6611 |
| 2.5416 |
4.3862 |
5.0449 |
| H10 |
3.9396 |
3.4505 |
2.1842 |
1.0924 |
2.1944 |
3.4670 |
5.3406 |
4.6266 |
2.5416 |
| 2.5330 |
4.3862 |
| H11 |
3.4505 |
3.9396 |
3.4670 |
2.1944 |
1.0924 |
2.1842 |
4.6266 |
5.3406 |
4.3862 |
2.5330 |
| 2.5416 |
| H12 |
2.1688 |
3.4500 |
3.9535 |
3.4764 |
2.2071 |
1.0920 |
2.6611 |
4.6103 |
5.0449 |
4.3862 |
2.5416 |
|
Maximum atom distance is 5.3406Å
between atoms F7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.296 |
|
C1 |
C2 |
F8 |
119.564 |
|
C1 |
C6 |
C5 |
119.601 |
|
C2 |
C1 |
C6 |
120.296 |
|
C2 |
C1 |
F7 |
119.564 |
|
C2 |
C3 |
C4 |
119.601 |
|
C3 |
C2 |
F8 |
120.139 |
|
C3 |
C4 |
C5 |
120.102 |
|
C4 |
C5 |
C6 |
120.102 |
|
C6 |
C1 |
F7 |
120.139 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H12 |
118.638 |
|
C2 |
C3 |
H9 |
118.638 |
|
C3 |
C4 |
H10 |
119.574 |
|
C4 |
C3 |
H9 |
121.761 |
|
C4 |
C5 |
H11 |
120.324 |
|
C5 |
C4 |
H10 |
120.324 |
|
C5 |
C6 |
H12 |
121.761 |
|
C6 |
C5 |
H11 |
119.574 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.