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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
B1B95/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0012 |
0.6731 |
0.0000 |
|
0.6047 |
0.2957 |
0.0000 |
| C2 |
0.0012 |
-0.6731 |
0.0000 |
|
-0.6047 |
-0.2957 |
0.0000 |
| C3 |
1.1930 |
1.4872 |
0.0000 |
|
0.8090 |
1.7264 |
0.0000 |
| C4 |
-1.1930 |
-1.4872 |
0.0000 |
|
-0.8090 |
-1.7264 |
0.0000 |
| C5 |
1.1930 |
2.8247 |
0.0000 |
|
2.0096 |
2.3160 |
0.0000 |
| C6 |
-1.1930 |
-2.8247 |
0.0000 |
|
-2.0096 |
-2.3160 |
0.0000 |
| H7 |
0.9540 |
-1.1999 |
0.0000 |
|
-1.4976 |
0.3274 |
0.0000 |
| H8 |
-0.9540 |
1.1999 |
0.0000 |
|
1.4976 |
-0.3274 |
0.0000 |
| H9 |
2.1418 |
0.9544 |
0.0000 |
|
-0.0874 |
2.3432 |
0.0000 |
| H10 |
-2.1418 |
-0.9544 |
0.0000 |
|
0.0874 |
-2.3432 |
0.0000 |
| H11 |
2.1139 |
3.3955 |
0.0000 |
|
2.1160 |
3.3941 |
0.0000 |
| H12 |
-2.1139 |
-3.3955 |
0.0000 |
|
-2.1160 |
-3.3941 |
0.0000 |
| H13 |
-0.2666 |
-3.3906 |
0.0000 |
|
-2.9259 |
-1.7339 |
0.0000 |
| H14 |
0.2666 |
3.3906 |
0.0000 |
|
2.9259 |
1.7339 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3463 |
1.4453 |
2.4673 |
2.4608 |
3.6953 |
2.1025 |
1.0887 |
2.1613 |
2.6890 |
3.4474 |
4.5844 |
4.0724 |
2.7307 |
| C2 |
1.3463 |
| 2.4673 |
1.4453 |
3.6953 |
2.4608 |
1.0887 |
2.1025 |
2.6890 |
2.1613 |
4.5844 |
3.4474 |
2.7307 |
4.0724 |
| C3 |
1.4453 |
2.4673 |
| 3.8132 |
1.3375 |
4.9280 |
2.6977 |
2.1661 |
1.0881 |
4.1330 |
2.1189 |
5.8971 |
5.0915 |
2.1169 |
| C4 |
2.4673 |
1.4453 |
3.8132 |
| 4.9280 |
1.3375 |
2.1661 |
2.6977 |
4.1330 |
1.0881 |
5.8971 |
2.1189 |
2.1169 |
5.0915 |
| C5 |
2.4608 |
3.6953 |
1.3375 |
4.9280 |
| 6.1326 |
4.0317 |
2.6925 |
2.0972 |
5.0401 |
1.0834 |
7.0446 |
6.3844 |
1.0856 |
| C6 |
3.6953 |
2.4608 |
4.9280 |
1.3375 |
6.1326 |
| 2.6925 |
4.0317 |
5.0401 |
2.0972 |
7.0446 |
1.0834 |
1.0856 |
6.3844 |
| H7 |
2.1025 |
1.0887 |
2.6977 |
2.1661 |
4.0317 |
2.6925 |
| 3.0659 |
2.4601 |
3.1055 |
4.7395 |
3.7725 |
2.5078 |
4.6417 |
| H8 |
1.0887 |
2.1025 |
2.1661 |
2.6977 |
2.6925 |
4.0317 |
3.0659 |
| 3.1055 |
2.4601 |
3.7725 |
4.7395 |
4.6417 |
2.5078 |
| H9 |
2.1613 |
2.6890 |
1.0881 |
4.1330 |
2.0972 |
5.0401 |
2.4601 |
3.1055 |
| 4.6896 |
2.4413 |
6.0854 |
4.9679 |
3.0743 |
| H10 |
2.6890 |
2.1613 |
4.1330 |
1.0881 |
5.0401 |
2.0972 |
3.1055 |
2.4601 |
4.6896 |
| 6.0854 |
2.4413 |
3.0743 |
4.9679 |
| H11 |
3.4474 |
4.5844 |
2.1189 |
5.8971 |
1.0834 |
7.0446 |
4.7395 |
3.7725 |
2.4413 |
6.0854 |
| 7.9994 |
7.1915 |
1.8472 |
| H12 |
4.5844 |
3.4474 |
5.8971 |
2.1189 |
7.0446 |
1.0834 |
3.7725 |
4.7395 |
6.0854 |
2.4413 |
7.9994 |
| 1.8472 |
7.1915 |
| H13 |
4.0724 |
2.7307 |
5.0915 |
2.1169 |
6.3844 |
1.0856 |
2.5078 |
4.6417 |
4.9679 |
3.0743 |
7.1915 |
1.8472 |
| 6.8022 |
| H14 |
2.7307 |
4.0724 |
2.1169 |
5.0915 |
1.0856 |
6.3844 |
4.6417 |
2.5078 |
3.0743 |
4.9679 |
1.8472 |
7.1915 |
6.8022 |
|
Maximum atom distance is 7.9994Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
124.181 |
|
C1 |
C3 |
C5 |
124.281 |
|
C2 |
C1 |
C3 |
124.181 |
|
C2 |
C4 |
C6 |
124.281 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
119.038 |
|
C1 |
C3 |
H9 |
116.401 |
|
C2 |
C1 |
H8 |
119.038 |
|
C2 |
C4 |
H10 |
116.401 |
|
C3 |
C1 |
H8 |
116.780 |
|
C3 |
C5 |
H11 |
121.793 |
|
C3 |
C5 |
H14 |
121.422 |
|
C4 |
C2 |
H7 |
116.780 |
|
C4 |
C6 |
H12 |
121.793 |
|
C4 |
C6 |
H13 |
121.422 |
|
C5 |
C3 |
H9 |
119.318 |
|
C6 |
C4 |
H10 |
119.318 |
|
H11 |
C5 |
H14 |
116.785 |
|
H12 |
C6 |
H13 |
116.785 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.