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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
HF/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6634 |
0.0000 |
|
0.5921 |
-0.2992 |
0.0000 |
| C2 |
0.0000 |
-0.6634 |
0.0000 |
|
-0.5921 |
0.2992 |
0.0000 |
| C3 |
1.2127 |
1.4802 |
0.0000 |
|
1.8681 |
0.4146 |
0.0000 |
| C4 |
-1.2127 |
-1.4802 |
0.0000 |
|
-1.8681 |
-0.4146 |
0.0000 |
| C5 |
1.2151 |
2.8018 |
0.0000 |
|
3.0487 |
-0.1793 |
0.0000 |
| C6 |
-1.2151 |
-2.8018 |
0.0000 |
|
-3.0487 |
0.1793 |
0.0000 |
| H7 |
0.9352 |
-1.1961 |
0.0000 |
|
-0.6457 |
1.3742 |
0.0000 |
| H8 |
-0.9352 |
1.1961 |
0.0000 |
|
0.6457 |
-1.3742 |
0.0000 |
| H9 |
2.1457 |
0.9451 |
0.0000 |
|
1.8113 |
1.4887 |
0.0000 |
| H10 |
-2.1457 |
-0.9451 |
0.0000 |
|
-1.8113 |
-1.4887 |
0.0000 |
| H11 |
2.1282 |
3.3642 |
0.0000 |
|
3.9625 |
0.3820 |
0.0000 |
| H12 |
-2.1282 |
-3.3642 |
0.0000 |
|
-3.9625 |
-0.3820 |
0.0000 |
| H13 |
-0.3033 |
-3.3698 |
0.0000 |
|
-3.1443 |
1.2493 |
0.0000 |
| H14 |
0.3033 |
3.3698 |
0.0000 |
|
3.1443 |
-1.2493 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3268 |
1.4621 |
2.4629 |
2.4596 |
3.6721 |
2.0815 |
1.0763 |
2.1641 |
2.6816 |
3.4385 |
4.5553 |
4.0445 |
2.7233 |
| C2 |
1.3268 |
| 2.4629 |
1.4621 |
3.6721 |
2.4596 |
1.0763 |
2.0815 |
2.6816 |
2.1641 |
4.5553 |
3.4385 |
2.7233 |
4.0445 |
| C3 |
1.4621 |
2.4629 |
| 3.8271 |
1.3216 |
4.9224 |
2.6907 |
2.1666 |
1.0756 |
4.1425 |
2.0946 |
5.8847 |
5.0814 |
2.0970 |
| C4 |
2.4629 |
1.4621 |
3.8271 |
| 4.9224 |
1.3216 |
2.1666 |
2.6907 |
4.1425 |
1.0756 |
5.8847 |
2.0946 |
2.0970 |
5.0814 |
| C5 |
2.4596 |
3.6721 |
1.3216 |
4.9224 |
| 6.1080 |
4.0078 |
2.6837 |
2.0769 |
5.0333 |
1.0724 |
7.0141 |
6.3556 |
1.0743 |
| C6 |
3.6721 |
2.4596 |
4.9224 |
1.3216 |
6.1080 |
| 2.6837 |
4.0078 |
5.0333 |
2.0769 |
7.0141 |
1.0724 |
1.0743 |
6.3556 |
| H7 |
2.0815 |
1.0763 |
2.6907 |
2.1666 |
4.0078 |
2.6837 |
| 3.0367 |
2.4597 |
3.0911 |
4.7138 |
3.7530 |
2.5017 |
4.6094 |
| H8 |
1.0763 |
2.0815 |
2.1666 |
2.6907 |
2.6837 |
4.0078 |
3.0367 |
| 3.0911 |
2.4597 |
3.7530 |
4.7138 |
4.6094 |
2.5017 |
| H9 |
2.1641 |
2.6816 |
1.0756 |
4.1425 |
2.0769 |
5.0333 |
2.4597 |
3.0911 |
| 4.6892 |
2.4192 |
6.0693 |
4.9614 |
3.0453 |
| H10 |
2.6816 |
2.1641 |
4.1425 |
1.0756 |
5.0333 |
2.0769 |
3.0911 |
2.4597 |
4.6892 |
| 6.0693 |
2.4192 |
3.0453 |
4.9614 |
| H11 |
3.4385 |
4.5553 |
2.0946 |
5.8847 |
1.0724 |
7.0141 |
4.7138 |
3.7530 |
2.4192 |
6.0693 |
| 7.9617 |
7.1595 |
1.8250 |
| H12 |
4.5553 |
3.4385 |
5.8847 |
2.0946 |
7.0141 |
1.0724 |
3.7530 |
4.7138 |
6.0693 |
2.4192 |
7.9617 |
| 1.8250 |
7.1595 |
| H13 |
4.0445 |
2.7233 |
5.0814 |
2.0970 |
6.3556 |
1.0743 |
2.5017 |
4.6094 |
4.9614 |
3.0453 |
7.1595 |
1.8250 |
| 6.7668 |
| H14 |
2.7233 |
4.0445 |
2.0970 |
5.0814 |
1.0743 |
6.3556 |
4.6094 |
2.5017 |
3.0453 |
4.9614 |
1.8250 |
7.1595 |
6.7668 |
|
Maximum atom distance is 7.9617Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
123.963 |
|
C1 |
C3 |
C5 |
124.071 |
|
C2 |
C1 |
C3 |
123.963 |
|
C2 |
C4 |
C6 |
124.071 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
119.669 |
|
C1 |
C3 |
H9 |
116.199 |
|
C2 |
C1 |
H8 |
119.669 |
|
C2 |
C4 |
H10 |
116.199 |
|
C3 |
C1 |
H8 |
116.368 |
|
C3 |
C5 |
H11 |
121.736 |
|
C3 |
C5 |
H14 |
121.808 |
|
C4 |
C2 |
H7 |
116.368 |
|
C4 |
C6 |
H12 |
121.736 |
|
C4 |
C6 |
H13 |
121.808 |
|
C5 |
C3 |
H9 |
119.730 |
|
C6 |
C4 |
H10 |
119.730 |
|
H11 |
C5 |
H14 |
116.456 |
|
H12 |
C6 |
H13 |
116.456 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.