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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 C6H8 ((Z)-hexa-1,3,5-triene)
1A1 C2V
1910171554
InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5- INChIKey=AFVDZBIIBXWASR-WAYWQWQTSA-N
mPW1PW91/6-311G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.6742 |
0.7558 |
|
0.7558 |
0.0000 |
0.6742 |
C2 |
0.0000 |
-0.6742 |
0.7558 |
|
0.7558 |
0.0000 |
-0.6742 |
C3 |
0.0000 |
1.5452 |
-0.3995 |
|
-0.3995 |
0.0000 |
1.5452 |
C4 |
0.0000 |
-1.5452 |
-0.3995 |
|
-0.3995 |
0.0000 |
-1.5452 |
C5 |
0.0000 |
2.8793 |
-0.3184 |
|
-0.3184 |
0.0000 |
2.8793 |
C6 |
0.0000 |
-2.8793 |
-0.3184 |
|
-0.3184 |
0.0000 |
-2.8793 |
H7 |
0.0000 |
1.1768 |
1.7202 |
|
1.7202 |
0.0000 |
1.1768 |
H8 |
0.0000 |
-1.1768 |
1.7202 |
|
1.7202 |
0.0000 |
-1.1768 |
H9 |
0.0000 |
1.0865 |
-1.3841 |
|
-1.3841 |
0.0000 |
1.0865 |
H10 |
0.0000 |
-1.0865 |
-1.3841 |
|
-1.3841 |
0.0000 |
-1.0865 |
H11 |
0.0000 |
3.3899 |
0.6397 |
|
0.6397 |
0.0000 |
3.3899 |
H12 |
0.0000 |
-3.3899 |
0.6397 |
|
0.6397 |
0.0000 |
-3.3899 |
H13 |
0.0000 |
3.5034 |
-1.2038 |
|
-1.2038 |
0.0000 |
3.5034 |
H14 |
0.0000 |
-3.5034 |
-1.2038 |
|
-1.2038 |
0.0000 |
-3.5034 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.3483 |
1.4469 |
2.5021 |
2.4528 |
3.7122 |
1.0875 |
2.0871 |
2.1793 |
2.7711 |
2.7182 |
4.0657 |
3.4416 |
4.6144 |
C2 |
1.3483 |
| 2.5021 |
1.4469 |
3.7122 |
2.4528 |
2.0871 |
1.0875 |
2.7711 |
2.1793 |
4.0657 |
2.7182 |
4.6144 |
3.4416 |
C3 |
1.4469 |
2.5021 |
| 3.0905 |
1.3365 |
4.4252 |
2.1514 |
3.4500 |
1.0863 |
2.8099 |
2.1172 |
5.0434 |
2.1170 |
5.1124 |
C4 |
2.5021 |
1.4469 |
3.0905 |
| 4.4252 |
1.3365 |
3.4500 |
2.1514 |
2.8099 |
1.0863 |
5.0434 |
2.1172 |
5.1124 |
2.1170 |
C5 |
2.4528 |
3.7122 |
1.3365 |
4.4252 |
| 5.7585 |
2.6560 |
4.5395 |
2.0856 |
4.1065 |
1.0856 |
6.3419 |
1.0833 |
6.4438 |
C6 |
3.7122 |
2.4528 |
4.4252 |
1.3365 |
5.7585 |
| 4.5395 |
2.6560 |
4.1065 |
2.0856 |
6.3419 |
1.0856 |
6.4438 |
1.0833 |
H7 |
1.0875 |
2.0871 |
2.1514 |
3.4500 |
2.6560 |
4.5395 |
| 2.3536 |
3.1056 |
3.8418 |
2.4628 |
4.6928 |
3.7367 |
5.5185 |
H8 |
2.0871 |
1.0875 |
3.4500 |
2.1514 |
4.5395 |
2.6560 |
2.3536 |
| 3.8418 |
3.1056 |
4.6928 |
2.4628 |
5.5185 |
3.7367 |
H9 |
2.1793 |
2.7711 |
1.0863 |
2.8099 |
2.0856 |
4.1065 |
3.1056 |
3.8418 |
| 2.1730 |
3.0661 |
4.9126 |
2.4237 |
4.5935 |
H10 |
2.7711 |
2.1793 |
2.8099 |
1.0863 |
4.1065 |
2.0856 |
3.8418 |
3.1056 |
2.1730 |
| 4.9126 |
3.0661 |
4.5935 |
2.4237 |
H11 |
2.7182 |
4.0657 |
2.1172 |
5.0434 |
1.0856 |
6.3419 |
2.4628 |
4.6928 |
3.0661 |
4.9126 |
| 6.7798 |
1.8469 |
7.1356 |
H12 |
4.0657 |
2.7182 |
5.0434 |
2.1172 |
6.3419 |
1.0856 |
4.6928 |
2.4628 |
4.9126 |
3.0661 |
6.7798 |
| 7.1356 |
1.8469 |
H13 |
3.4416 |
4.6144 |
2.1170 |
5.1124 |
1.0833 |
6.4438 |
3.7367 |
5.5185 |
2.4237 |
4.5935 |
1.8469 |
7.1356 |
| 7.0069 |
H14 |
4.6144 |
3.4416 |
5.1124 |
2.1170 |
6.4438 |
1.0833 |
5.5185 |
3.7367 |
4.5935 |
2.4237 |
7.1356 |
1.8469 |
7.0069 |
|
Maximum atom distance is 7.1356Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
127.016 |
|
C1 |
C3 |
C5 |
123.537 |
C2 |
C1 |
C3 |
127.016 |
|
C2 |
C4 |
C6 |
123.537 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
117.529 |
|
C1 |
C3 |
H9 |
118.003 |
C2 |
C1 |
H7 |
117.529 |
|
C2 |
C4 |
H10 |
118.003 |
C3 |
C1 |
H7 |
115.455 |
|
C3 |
C5 |
H11 |
121.537 |
C3 |
C5 |
H13 |
121.704 |
|
C4 |
C2 |
H8 |
115.455 |
C4 |
C6 |
H12 |
121.537 |
|
C4 |
C6 |
H14 |
121.704 |
C5 |
C3 |
H9 |
118.459 |
|
C6 |
C4 |
H10 |
118.459 |
H11 |
C5 |
H13 |
116.759 |
|
H12 |
C6 |
H14 |
116.759 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.