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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 ((E)-hexa-1,3,5-triene)
1Ag CS
1910171554
InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5+ INChIKey=AFVDZBIIBXWASR-AATRIKPKSA-N
BLYP/aug-cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0015 |
0.6846 |
0.0000 |
|
0.6158 |
0.2992 |
0.0000 |
| C2 |
0.0015 |
-0.6846 |
0.0000 |
|
-0.6158 |
-0.2992 |
0.0000 |
| C3 |
1.1950 |
1.5107 |
0.0000 |
|
0.8327 |
1.7369 |
0.0000 |
| C4 |
-1.1950 |
-1.5107 |
0.0000 |
|
-0.8327 |
-1.7369 |
0.0000 |
| C5 |
1.1950 |
2.8704 |
0.0000 |
|
2.0544 |
2.3338 |
0.0000 |
| C6 |
-1.1950 |
-2.8704 |
0.0000 |
|
-2.0544 |
-2.3338 |
0.0000 |
| H7 |
0.9691 |
-1.2125 |
0.0000 |
|
-1.5149 |
0.3384 |
0.0000 |
| H8 |
-0.9691 |
1.2125 |
0.0000 |
|
1.5149 |
-0.3384 |
0.0000 |
| H9 |
2.1594 |
0.9786 |
0.0000 |
|
-0.0688 |
2.3698 |
0.0000 |
| H10 |
-2.1594 |
-0.9786 |
0.0000 |
|
0.0688 |
-2.3698 |
0.0000 |
| H11 |
2.1302 |
3.4429 |
0.0000 |
|
2.1582 |
3.4254 |
0.0000 |
| H12 |
-2.1302 |
-3.4429 |
0.0000 |
|
-2.1582 |
-3.4254 |
0.0000 |
| H13 |
-0.2580 |
-3.4440 |
0.0000 |
|
-2.9811 |
-1.7438 |
0.0000 |
| H14 |
0.2580 |
3.4440 |
0.0000 |
|
2.9811 |
1.7438 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3693 |
1.4540 |
2.4988 |
2.4918 |
3.7500 |
2.1310 |
1.1022 |
2.1809 |
2.7245 |
3.4860 |
4.6441 |
4.1366 |
2.7715 |
| C2 |
1.3693 |
| 2.4988 |
1.4540 |
3.7500 |
2.4918 |
1.1022 |
2.1310 |
2.7245 |
2.1809 |
4.6441 |
3.4860 |
2.7715 |
4.1366 |
| C3 |
1.4540 |
2.4988 |
| 3.8524 |
1.3597 |
4.9906 |
2.7326 |
2.1845 |
1.1015 |
4.1772 |
2.1466 |
5.9661 |
5.1633 |
2.1483 |
| C4 |
2.4988 |
1.4540 |
3.8524 |
| 4.9906 |
1.3597 |
2.1845 |
2.7326 |
4.1772 |
1.1015 |
5.9661 |
2.1466 |
2.1483 |
5.1633 |
| C5 |
2.4918 |
3.7500 |
1.3597 |
4.9906 |
| 6.2185 |
4.0892 |
2.7261 |
2.1235 |
5.1056 |
1.0965 |
7.1354 |
6.4794 |
1.0986 |
| C6 |
3.7500 |
2.4918 |
4.9906 |
1.3597 |
6.2185 |
| 2.7261 |
4.0892 |
5.1056 |
2.1235 |
7.1354 |
1.0965 |
1.0986 |
6.4794 |
| H7 |
2.1310 |
1.1022 |
2.7326 |
2.1845 |
4.0892 |
2.7261 |
| 3.1044 |
2.4936 |
3.1372 |
4.7980 |
3.8183 |
2.5466 |
4.7105 |
| H8 |
1.1022 |
2.1310 |
2.1845 |
2.7326 |
2.7261 |
4.0892 |
3.1044 |
| 3.1372 |
2.4936 |
3.8183 |
4.7980 |
4.7105 |
2.5466 |
| H9 |
2.1809 |
2.7245 |
1.1015 |
4.1772 |
2.1235 |
5.1056 |
2.4936 |
3.1372 |
| 4.7417 |
2.4644 |
6.1604 |
5.0402 |
3.1134 |
| H10 |
2.7245 |
2.1809 |
4.1772 |
1.1015 |
5.1056 |
2.1235 |
3.1372 |
2.4936 |
4.7417 |
| 6.1604 |
2.4644 |
3.1134 |
5.0402 |
| H11 |
3.4860 |
4.6441 |
2.1466 |
5.9661 |
1.0965 |
7.1354 |
4.7980 |
3.8183 |
2.4644 |
6.1604 |
| 8.0971 |
7.2892 |
1.8721 |
| H12 |
4.6441 |
3.4860 |
5.9661 |
2.1466 |
7.1354 |
1.0965 |
3.8183 |
4.7980 |
6.1604 |
2.4644 |
8.0971 |
| 1.8721 |
7.2892 |
| H13 |
4.1366 |
2.7715 |
5.1633 |
2.1483 |
6.4794 |
1.0986 |
2.5466 |
4.7105 |
5.0402 |
3.1134 |
7.2892 |
1.8721 |
| 6.9073 |
| H14 |
2.7715 |
4.1366 |
2.1483 |
5.1633 |
1.0986 |
6.4794 |
4.7105 |
2.5466 |
3.1134 |
5.0402 |
1.8721 |
7.2892 |
6.9073 |
|
Maximum atom distance is 8.0971Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
124.495 |
|
C1 |
C3 |
C5 |
124.622 |
|
C2 |
C1 |
C3 |
124.495 |
|
C2 |
C4 |
C6 |
124.622 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
118.743 |
|
C1 |
C3 |
H9 |
116.493 |
|
C2 |
C1 |
H8 |
118.743 |
|
C2 |
C4 |
H10 |
116.493 |
|
C3 |
C1 |
H8 |
116.762 |
|
C3 |
C5 |
H11 |
121.472 |
|
C3 |
C5 |
H14 |
121.473 |
|
C4 |
C2 |
H7 |
116.762 |
|
C4 |
C6 |
H12 |
121.472 |
|
C4 |
C6 |
H13 |
121.473 |
|
C5 |
C3 |
H9 |
118.885 |
|
C6 |
C4 |
H10 |
118.885 |
|
H11 |
C5 |
H14 |
117.055 |
|
H12 |
C6 |
H13 |
117.055 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.