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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 C6H6 (Hexa-1,5-diene-3-yne)
1Ag C2H
1910171554
InChI=1S/C6H6/c1-3-5-6-4-2/h3-4H,1-2H2 INChIKey=AUBDSFLQOBEOPX-UHFFFAOYSA-N
MP2=FULL/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6101 |
0.0000 |
|
0.5893 |
0.1579 |
0.0000 |
| C2 |
0.0000 |
-0.6101 |
0.0000 |
|
-0.5893 |
-0.1579 |
0.0000 |
| C3 |
0.0000 |
2.0217 |
0.0000 |
|
1.9528 |
0.5232 |
0.0000 |
| C4 |
0.0000 |
-2.0217 |
0.0000 |
|
-1.9528 |
-0.5232 |
0.0000 |
| C5 |
1.1104 |
2.7681 |
0.0000 |
|
2.3864 |
1.7890 |
0.0000 |
| C6 |
-1.1104 |
-2.7681 |
0.0000 |
|
-2.3864 |
-1.7890 |
0.0000 |
| H7 |
-0.9626 |
2.5126 |
0.0000 |
|
2.6761 |
-0.2795 |
0.0000 |
| H8 |
0.9626 |
-2.5126 |
0.0000 |
|
-2.6761 |
0.2795 |
0.0000 |
| H9 |
2.0862 |
2.3101 |
0.0000 |
|
1.6914 |
2.6130 |
0.0000 |
| H10 |
1.0485 |
3.8436 |
0.0000 |
|
3.4413 |
2.0075 |
0.0000 |
| H11 |
-2.0862 |
-2.3101 |
0.0000 |
|
-1.6914 |
-2.6130 |
0.0000 |
| H12 |
-1.0485 |
-3.8436 |
0.0000 |
|
-3.4413 |
-2.0075 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2202 |
1.4116 |
2.6318 |
2.4270 |
3.5560 |
2.1321 |
3.2677 |
2.6912 |
3.3993 |
3.5888 |
4.5754 |
| C2 |
1.2202 |
| 2.6318 |
1.4116 |
3.5560 |
2.4270 |
3.2677 |
2.1321 |
3.5888 |
4.5754 |
2.6912 |
3.3993 |
| C3 |
1.4116 |
2.6318 |
| 4.0434 |
1.3380 |
4.9168 |
1.0805 |
4.6353 |
2.1061 |
2.1021 |
4.8080 |
5.9583 |
| C4 |
2.6318 |
1.4116 |
4.0434 |
| 4.9168 |
1.3380 |
4.6353 |
1.0805 |
4.8080 |
5.9583 |
2.1061 |
2.1021 |
| C5 |
2.4270 |
3.5560 |
1.3380 |
4.9168 |
| 5.9651 |
2.0887 |
5.2828 |
1.0780 |
1.0773 |
6.0005 |
6.9553 |
| C6 |
3.5560 |
2.4270 |
4.9168 |
1.3380 |
5.9651 |
| 5.2828 |
2.0887 |
6.0005 |
6.9553 |
1.0780 |
1.0773 |
| H7 |
2.1321 |
3.2677 |
1.0805 |
4.6353 |
2.0887 |
5.2828 |
| 5.3813 |
3.0555 |
2.4116 |
4.9518 |
6.3568 |
| H8 |
3.2677 |
2.1321 |
4.6353 |
1.0805 |
5.2828 |
2.0887 |
5.3813 |
| 4.9518 |
6.3568 |
3.0555 |
2.4116 |
| H9 |
2.6912 |
3.5888 |
2.1061 |
4.8080 |
1.0780 |
6.0005 |
3.0555 |
4.9518 |
| 1.8517 |
6.2254 |
6.9061 |
| H10 |
3.3993 |
4.5754 |
2.1021 |
5.9583 |
1.0773 |
6.9553 |
2.4116 |
6.3568 |
1.8517 |
| 6.9061 |
7.9681 |
| H11 |
3.5888 |
2.6912 |
4.8080 |
2.1061 |
6.0005 |
1.0780 |
4.9518 |
3.0555 |
6.2254 |
6.9061 |
| 1.8517 |
| H12 |
4.5754 |
3.3993 |
5.9583 |
2.1021 |
6.9553 |
1.0773 |
6.3568 |
2.4116 |
6.9061 |
7.9681 |
1.8517 |
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Maximum atom distance is 7.9681Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
180.000 |
|
C1 |
C3 |
C5 |
123.911 |
|
C2 |
C1 |
C3 |
180.000 |
|
C2 |
C4 |
C6 |
123.911 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
117.020 |
|
C2 |
C4 |
H8 |
117.020 |
|
C3 |
C5 |
H9 |
120.944 |
|
C3 |
C5 |
H10 |
120.616 |
|
C4 |
C6 |
H11 |
120.944 |
|
C4 |
C6 |
H12 |
120.616 |
|
C5 |
C3 |
H7 |
119.069 |
|
C6 |
C4 |
H8 |
119.069 |
|
H9 |
C5 |
H10 |
118.440 |
|
H11 |
C6 |
H12 |
118.440 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.