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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/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6627 |
0.0000 |
|
0.5911 |
-0.2995 |
0.0000 |
| C2 |
0.0000 |
-0.6627 |
0.0000 |
|
-0.5911 |
0.2995 |
0.0000 |
| C3 |
1.2115 |
1.4776 |
0.0000 |
|
1.8656 |
0.4129 |
0.0000 |
| C4 |
-1.2115 |
-1.4776 |
0.0000 |
|
-1.8656 |
-0.4129 |
0.0000 |
| C5 |
1.2168 |
2.7980 |
0.0000 |
|
3.0458 |
-0.1791 |
0.0000 |
| C6 |
-1.2168 |
-2.7980 |
0.0000 |
|
-3.0458 |
0.1791 |
0.0000 |
| H7 |
0.9377 |
-1.1920 |
0.0000 |
|
-0.6396 |
1.3752 |
0.0000 |
| H8 |
-0.9377 |
1.1920 |
0.0000 |
|
0.6396 |
-1.3752 |
0.0000 |
| H9 |
2.1471 |
0.9457 |
0.0000 |
|
1.8140 |
1.4879 |
0.0000 |
| H10 |
-2.1471 |
-0.9457 |
0.0000 |
|
-1.8140 |
-1.4879 |
0.0000 |
| H11 |
2.1345 |
3.3539 |
0.0000 |
|
3.9565 |
0.3883 |
0.0000 |
| H12 |
-2.1345 |
-3.3539 |
0.0000 |
|
-3.9565 |
-0.3883 |
0.0000 |
| H13 |
-0.3039 |
-3.3654 |
0.0000 |
|
-3.1394 |
1.2499 |
0.0000 |
| H14 |
0.3039 |
3.3654 |
0.0000 |
|
3.1394 |
-1.2499 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3253 |
1.4601 |
2.4594 |
2.4577 |
3.6683 |
2.0782 |
1.0768 |
2.1657 |
2.6827 |
3.4349 |
4.5484 |
4.0395 |
2.7197 |
| C2 |
1.3253 |
| 2.4594 |
1.4601 |
3.6683 |
2.4577 |
1.0768 |
2.0782 |
2.6827 |
2.1657 |
4.5484 |
3.4349 |
2.7197 |
4.0395 |
| C3 |
1.4601 |
2.4594 |
| 3.8215 |
1.3204 |
4.9170 |
2.6837 |
2.1680 |
1.0763 |
4.1415 |
2.0910 |
5.8770 |
5.0745 |
2.0946 |
| C4 |
2.4594 |
1.4601 |
3.8215 |
| 4.9170 |
1.3204 |
2.1680 |
2.6837 |
4.1415 |
1.0763 |
5.8770 |
2.0910 |
2.0946 |
5.0745 |
| C5 |
2.4577 |
3.6683 |
1.3204 |
4.9170 |
| 6.1022 |
3.9997 |
2.6871 |
2.0728 |
5.0330 |
1.0729 |
7.0054 |
6.3482 |
1.0748 |
| C6 |
3.6683 |
2.4577 |
4.9170 |
1.3204 |
6.1022 |
| 2.6871 |
3.9997 |
5.0330 |
2.0728 |
7.0054 |
1.0729 |
1.0748 |
6.3482 |
| H7 |
2.0782 |
1.0768 |
2.6837 |
2.1680 |
3.9997 |
2.6871 |
| 3.0332 |
2.4561 |
3.0946 |
4.7008 |
3.7565 |
2.5030 |
4.6012 |
| H8 |
1.0768 |
2.0782 |
2.1680 |
2.6837 |
2.6871 |
3.9997 |
3.0332 |
| 3.0946 |
2.4561 |
3.7565 |
4.7008 |
4.6012 |
2.5030 |
| H9 |
2.1657 |
2.6827 |
1.0763 |
4.1415 |
2.0728 |
5.0330 |
2.4561 |
3.0946 |
| 4.6923 |
2.4082 |
6.0678 |
4.9591 |
3.0417 |
| H10 |
2.6827 |
2.1657 |
4.1415 |
1.0763 |
5.0330 |
2.0728 |
3.0946 |
2.4561 |
4.6923 |
| 6.0678 |
2.4082 |
3.0417 |
4.9591 |
| H11 |
3.4349 |
4.5484 |
2.0910 |
5.8770 |
1.0729 |
7.0054 |
4.7008 |
3.7565 |
2.4082 |
6.0678 |
| 7.9509 |
7.1480 |
1.8306 |
| H12 |
4.5484 |
3.4349 |
5.8770 |
2.0910 |
7.0054 |
1.0729 |
3.7565 |
4.7008 |
6.0678 |
2.4082 |
7.9509 |
| 1.8306 |
7.1480 |
| H13 |
4.0395 |
2.7197 |
5.0745 |
2.0946 |
6.3482 |
1.0748 |
2.5030 |
4.6012 |
4.9591 |
3.0417 |
7.1480 |
1.8306 |
| 6.7581 |
| H14 |
2.7197 |
4.0395 |
2.0946 |
5.0745 |
1.0748 |
6.3482 |
4.6012 |
2.5030 |
3.0417 |
4.9591 |
1.8306 |
7.1480 |
6.7581 |
|
Maximum atom distance is 7.9509Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
123.929 |
|
C1 |
C3 |
C5 |
124.160 |
|
C2 |
C1 |
C3 |
123.929 |
|
C2 |
C4 |
C6 |
124.160 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
119.448 |
|
C1 |
C3 |
H9 |
116.451 |
|
C2 |
C1 |
H8 |
119.448 |
|
C2 |
C4 |
H10 |
116.451 |
|
C3 |
C1 |
H8 |
116.623 |
|
C3 |
C5 |
H11 |
121.437 |
|
C3 |
C5 |
H14 |
121.632 |
|
C4 |
C2 |
H7 |
116.623 |
|
C4 |
C6 |
H12 |
121.437 |
|
C4 |
C6 |
H13 |
121.632 |
|
C5 |
C3 |
H9 |
119.389 |
|
C6 |
C4 |
H10 |
119.389 |
|
H11 |
C5 |
H14 |
116.931 |
|
H12 |
C6 |
H13 |
116.931 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.