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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
G3B3
This model chemistry uses a geometry from
B3LYP/6-31G*
Point group is C2v
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.6776 |
0.7570 |
C2 |
0.0000 |
-0.6776 |
0.7570 |
C3 |
0.0000 |
1.5545 |
-0.4010 |
C4 |
0.0000 |
-1.5545 |
-0.4010 |
C5 |
0.0000 |
2.8950 |
-0.3184 |
C6 |
0.0000 |
-2.8950 |
-0.3184 |
H7 |
0.0000 |
1.1823 |
1.7228 |
H8 |
0.0000 |
-1.1823 |
1.7228 |
H9 |
0.0000 |
1.0936 |
-1.3870 |
H10 |
0.0000 |
-1.0936 |
-1.3870 |
H11 |
0.0000 |
3.4057 |
0.6423 |
H12 |
0.0000 |
-3.4057 |
0.6423 |
H13 |
0.0000 |
3.5232 |
-1.2039 |
H14 |
0.0000 |
-3.5232 |
-1.2039 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.3552 |
1.4526 |
2.5146 |
2.4644 |
3.7310 |
1.0896 |
2.0957 |
2.1841 |
2.7810 |
2.7305 |
4.0849 |
3.4558 |
4.6359 |
C2 |
1.3552 |
| 2.5146 |
1.4526 |
3.7310 |
2.4644 |
2.0957 |
1.0896 |
2.7810 |
2.1841 |
4.0849 |
2.7305 |
4.6359 |
3.4558 |
C3 |
1.4526 |
2.5146 |
| 3.1089 |
1.3431 |
4.4502 |
2.1561 |
3.4641 |
1.0884 |
2.8256 |
2.1250 |
5.0687 |
2.1261 |
5.1407 |
C4 |
2.5146 |
1.4526 |
3.1089 |
| 4.4502 |
1.3431 |
3.4641 |
2.1561 |
2.8256 |
1.0884 |
5.0687 |
2.1250 |
5.1407 |
2.1261 |
C5 |
2.4644 |
3.7310 |
1.3431 |
4.4502 |
| 5.7901 |
2.6645 |
4.5597 |
2.0946 |
4.1293 |
1.0879 |
6.3735 |
1.0857 |
6.4790 |
C6 |
3.7310 |
2.4644 |
4.4502 |
1.3431 |
5.7901 |
| 4.5597 |
2.6645 |
4.1293 |
2.0946 |
6.3735 |
1.0879 |
6.4790 |
1.0857 |
H7 |
1.0896 |
2.0957 |
2.1561 |
3.4641 |
2.6645 |
4.5597 |
| 2.3646 |
3.1111 |
3.8536 |
2.4720 |
4.7135 |
3.7477 |
5.5414 |
H8 |
2.0957 |
1.0896 |
3.4641 |
2.1561 |
4.5597 |
2.6645 |
2.3646 |
| 3.8536 |
3.1111 |
4.7135 |
2.4720 |
5.5414 |
3.7477 |
H9 |
2.1841 |
2.7810 |
1.0884 |
2.8256 |
2.0946 |
4.1293 |
3.1111 |
3.8536 |
| 2.1871 |
3.0763 |
4.9357 |
2.4365 |
4.6204 |
H10 |
2.7810 |
2.1841 |
2.8256 |
1.0884 |
4.1293 |
2.0946 |
3.8536 |
3.1111 |
2.1871 |
| 4.9357 |
3.0763 |
4.6204 |
2.4365 |
H11 |
2.7305 |
4.0849 |
2.1250 |
5.0687 |
1.0879 |
6.3735 |
2.4720 |
4.7135 |
3.0763 |
4.9357 |
| 6.8114 |
1.8499 |
7.1706 |
H12 |
4.0849 |
2.7305 |
5.0687 |
2.1250 |
6.3735 |
1.0879 |
4.7135 |
2.4720 |
4.9357 |
3.0763 |
6.8114 |
| 7.1706 |
1.8499 |
H13 |
3.4558 |
4.6359 |
2.1261 |
5.1407 |
1.0857 |
6.4790 |
3.7477 |
5.5414 |
2.4365 |
4.6204 |
1.8499 |
7.1706 |
| 7.0463 |
H14 |
4.6359 |
3.4558 |
5.1407 |
2.1261 |
6.4790 |
1.0857 |
5.5414 |
3.7477 |
4.6204 |
2.4365 |
7.1706 |
1.8499 |
7.0463 |
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Maximum atom distance is 7.1706Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
127.131 |
|
C1 |
C3 |
C5 |
123.602 |
C2 |
C1 |
C3 |
127.131 |
|
C2 |
C4 |
C6 |
123.602 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
117.592 |
|
C1 |
C3 |
H9 |
117.816 |
C2 |
C1 |
H7 |
117.592 |
|
C2 |
C4 |
H10 |
117.816 |
C3 |
C1 |
H7 |
115.277 |
|
C3 |
C5 |
H11 |
121.524 |
C3 |
C5 |
H13 |
121.821 |
|
C4 |
C2 |
H8 |
115.277 |
C4 |
C6 |
H12 |
121.524 |
|
C4 |
C6 |
H14 |
121.821 |
C5 |
C3 |
H9 |
118.582 |
|
C6 |
C4 |
H10 |
118.582 |
H11 |
C5 |
H13 |
116.656 |
|
H12 |
C6 |
H14 |
116.656 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.