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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
HF/LANL2DZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6721 |
0.7708 |
|
0.7708 |
0.0000 |
0.6721 |
| C2 |
0.0000 |
-0.6721 |
0.7708 |
|
0.7708 |
0.0000 |
-0.6721 |
| C3 |
0.0000 |
1.5534 |
-0.4057 |
|
-0.4057 |
0.0000 |
1.5534 |
| C4 |
0.0000 |
-1.5534 |
-0.4057 |
|
-0.4057 |
0.0000 |
-1.5534 |
| C5 |
0.0000 |
2.8895 |
-0.3252 |
|
-0.3252 |
0.0000 |
2.8895 |
| C6 |
0.0000 |
-2.8895 |
-0.3252 |
|
-0.3252 |
0.0000 |
-2.8895 |
| H7 |
0.0000 |
1.1749 |
1.7219 |
|
1.7219 |
0.0000 |
1.1749 |
| H8 |
0.0000 |
-1.1749 |
1.7219 |
|
1.7219 |
0.0000 |
-1.1749 |
| H9 |
0.0000 |
1.0957 |
-1.3772 |
|
-1.3772 |
0.0000 |
1.0957 |
| H10 |
0.0000 |
-1.0957 |
-1.3772 |
|
-1.3772 |
0.0000 |
-1.0957 |
| H11 |
0.0000 |
3.4020 |
0.6202 |
|
0.6202 |
0.0000 |
3.4020 |
| H12 |
0.0000 |
-3.4020 |
0.6202 |
|
0.6202 |
0.0000 |
-3.4020 |
| H13 |
0.0000 |
3.5051 |
-1.2045 |
|
-1.2045 |
0.0000 |
3.5051 |
| H14 |
0.0000 |
-3.5051 |
-1.2045 |
|
-1.2045 |
0.0000 |
-3.5051 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3441 |
1.4701 |
2.5174 |
2.4735 |
3.7264 |
1.0758 |
2.0774 |
2.1894 |
2.7819 |
2.7341 |
4.0768 |
3.4536 |
4.6206 |
| C2 |
1.3441 |
| 2.5174 |
1.4701 |
3.7264 |
2.4735 |
2.0774 |
1.0758 |
2.7819 |
2.1894 |
4.0768 |
2.7341 |
4.6206 |
3.4536 |
| C3 |
1.4701 |
2.5174 |
| 3.1069 |
1.3385 |
4.4436 |
2.1610 |
3.4598 |
1.0739 |
2.8216 |
2.1141 |
5.0605 |
2.1087 |
5.1212 |
| C4 |
2.5174 |
1.4701 |
3.1069 |
| 4.4436 |
1.3385 |
3.4598 |
2.1610 |
2.8216 |
1.0739 |
5.0605 |
2.1141 |
5.1212 |
2.1087 |
| C5 |
2.4735 |
3.7264 |
1.3385 |
4.4436 |
| 5.7789 |
2.6703 |
4.5508 |
2.0795 |
4.1217 |
1.0753 |
6.3621 |
1.0734 |
6.4547 |
| C6 |
3.7264 |
2.4735 |
4.4436 |
1.3385 |
5.7789 |
| 4.5508 |
2.6703 |
4.1217 |
2.0795 |
6.3621 |
1.0753 |
6.4547 |
1.0734 |
| H7 |
1.0758 |
2.0774 |
2.1610 |
3.4598 |
2.6703 |
4.5508 |
| 2.3497 |
3.1001 |
3.8419 |
2.4847 |
4.7076 |
3.7408 |
5.5195 |
| H8 |
2.0774 |
1.0758 |
3.4598 |
2.1610 |
4.5508 |
2.6703 |
2.3497 |
| 3.8419 |
3.1001 |
4.7076 |
2.4847 |
5.5195 |
3.7408 |
| H9 |
2.1894 |
2.7819 |
1.0739 |
2.8216 |
2.0795 |
4.1217 |
3.1001 |
3.8419 |
| 2.1914 |
3.0510 |
4.9212 |
2.4155 |
4.6040 |
| H10 |
2.7819 |
2.1894 |
2.8216 |
1.0739 |
4.1217 |
2.0795 |
3.8419 |
3.1001 |
2.1914 |
| 4.9212 |
3.0510 |
4.6040 |
2.4155 |
| H11 |
2.7341 |
4.0768 |
2.1141 |
5.0605 |
1.0753 |
6.3621 |
2.4847 |
4.7076 |
3.0510 |
4.9212 |
| 6.8040 |
1.8276 |
7.1440 |
| H12 |
4.0768 |
2.7341 |
5.0605 |
2.1141 |
6.3621 |
1.0753 |
4.7076 |
2.4847 |
4.9212 |
3.0510 |
6.8040 |
| 7.1440 |
1.8276 |
| H13 |
3.4536 |
4.6206 |
2.1087 |
5.1212 |
1.0734 |
6.4547 |
3.7408 |
5.5195 |
2.4155 |
4.6040 |
1.8276 |
7.1440 |
| 7.0101 |
| H14 |
4.6206 |
3.4536 |
5.1212 |
2.1087 |
6.4547 |
1.0734 |
5.5195 |
3.7408 |
4.6040 |
2.4155 |
7.1440 |
1.8276 |
7.0101 |
|
Maximum atom distance is 7.1440Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
126.838 |
|
C1 |
C3 |
C5 |
123.387 |
|
C2 |
C1 |
C3 |
126.838 |
|
C2 |
C4 |
C6 |
123.387 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.865 |
|
C1 |
C3 |
H9 |
117.934 |
|
C2 |
C1 |
H7 |
117.865 |
|
C2 |
C4 |
H10 |
117.934 |
|
C3 |
C1 |
H7 |
115.298 |
|
C3 |
C5 |
H11 |
121.914 |
|
C3 |
C5 |
H13 |
121.545 |
|
C4 |
C2 |
H8 |
115.298 |
|
C4 |
C6 |
H12 |
121.914 |
|
C4 |
C6 |
H14 |
121.545 |
|
C5 |
C3 |
H9 |
118.679 |
|
C6 |
C4 |
H10 |
118.679 |
|
H11 |
C5 |
H13 |
116.541 |
|
H12 |
C6 |
H14 |
116.541 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.