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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 C6H10 (2,4-Hexadiene, (Z,Z)-)
1A' CS
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4- INChIKey=APPOKADJQUIAHP-GLIMQPGKSA-N
LSDA/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.4414 |
1.2829 |
0.0000 |
|
-1.4760 |
-2.3297 |
0.0000 |
| C2 |
1.3424 |
1.2907 |
0.0000 |
|
-0.5196 |
-1.7883 |
0.0000 |
| H3 |
1.3365 |
-0.8038 |
0.0000 |
|
-1.5593 |
0.0300 |
0.0000 |
| C4 |
0.7109 |
0.0996 |
0.0000 |
|
-0.5664 |
-0.4410 |
0.0000 |
| H5 |
-1.3365 |
0.8038 |
0.0000 |
|
1.5593 |
-0.0300 |
0.0000 |
| C6 |
-0.7109 |
-0.0996 |
0.0000 |
|
0.5664 |
0.4410 |
0.0000 |
| H7 |
-2.4414 |
-1.2829 |
0.0000 |
|
1.4760 |
2.3297 |
0.0000 |
| C8 |
-1.3424 |
-1.2907 |
0.0000 |
|
0.5196 |
1.7883 |
0.0000 |
| H9 |
0.3904 |
-2.5842 |
0.0000 |
|
-1.6275 |
2.0450 |
0.0000 |
| H10 |
-1.0224 |
-3.2188 |
0.8835 |
|
-0.7195 |
3.2998 |
0.8835 |
| H11 |
-1.0224 |
-3.2188 |
-0.8835 |
|
-0.7195 |
3.2998 |
-0.8835 |
| C12 |
-0.7109 |
-2.6299 |
0.0000 |
|
-0.6957 |
2.6339 |
0.0000 |
| H13 |
-0.3904 |
2.5842 |
0.0000 |
|
1.6275 |
-2.0450 |
0.0000 |
| H14 |
1.0224 |
3.2188 |
0.8835 |
|
0.7195 |
-3.2998 |
0.8835 |
| H15 |
1.0224 |
3.2188 |
-0.8835 |
|
0.7195 |
-3.2998 |
-0.8835 |
| C16 |
0.7109 |
2.6299 |
0.0000 |
|
0.6957 |
-2.6339 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
| H1 |
|
1.0990 |
2.3612 |
2.0963 |
3.8081 |
3.4421 |
5.5159 |
4.5761 |
4.3774 |
5.7484 |
5.7484 |
5.0246 |
3.1165 |
2.5577 |
2.5577 |
2.1929 |
| C2 |
1.0990 |
| 2.0946 |
1.3482 |
2.7228 |
2.4798 |
4.5761 |
3.7246 |
3.9902 |
5.1681 |
5.1681 |
4.4258 |
2.1624 |
2.1449 |
2.1449 |
1.4806 |
| H3 |
2.3612 |
2.0946 |
|
1.0989 |
3.1192 |
2.1651 |
3.8081 |
2.7228 |
2.0162 |
3.4896 |
3.4896 |
2.7434 |
3.8028 |
4.1305 |
4.1305 |
3.4902 |
| C4 |
2.0963 |
1.3482 |
1.0989 |
| 2.1651 |
1.4357 |
3.4421 |
2.4798 |
2.7029 |
3.8467 |
3.8467 |
3.0776 |
2.7177 |
3.2568 |
3.2568 |
2.5302 |
| H5 |
3.8081 |
2.7228 |
3.1192 |
2.1651 |
|
1.0989 |
2.3612 |
2.0946 |
3.8028 |
4.1305 |
4.1305 |
3.4902 |
2.0162 |
3.4896 |
3.4896 |
2.7434 |
| C6 |
3.4421 |
2.4798 |
2.1651 |
1.4357 |
1.0989 |
| 2.0963 |
1.3482 |
2.7177 |
3.2568 |
3.2568 |
2.5302 |
2.7029 |
3.8467 |
3.8467 |
3.0776 |
| H7 |
5.5159 |
4.5761 |
3.8081 |
3.4421 |
2.3612 |
2.0963 |
|
1.0990 |
3.1165 |
2.5577 |
2.5577 |
2.1929 |
4.3774 |
5.7484 |
5.7484 |
5.0246 |
| C8 |
4.5761 |
3.7246 |
2.7228 |
2.4798 |
2.0946 |
1.3482 |
1.0990 |
| 2.1624 |
2.1449 |
2.1449 |
1.4806 |
3.9902 |
5.1681 |
5.1681 |
4.4258 |
| H9 |
4.3774 |
3.9902 |
2.0162 |
2.7029 |
3.8028 |
2.7177 |
3.1165 |
2.1624 |
| 1.7831 |
1.7831 |
1.1023 |
5.2271 |
5.9039 |
5.9039 |
5.2239 |
| H10 |
5.7484 |
5.1681 |
3.4896 |
3.8467 |
4.1305 |
3.2568 |
2.5577 |
2.1449 |
1.7831 |
| 1.7671 |
1.1066 |
5.9039 |
6.7546 |
6.9819 |
6.1638 |
| H11 |
5.7484 |
5.1681 |
3.4896 |
3.8467 |
4.1305 |
3.2568 |
2.5577 |
2.1449 |
1.7831 |
1.7671 |
|
1.1066 |
5.9039 |
6.9819 |
6.7546 |
6.1638 |
| C12 |
5.0246 |
4.4258 |
2.7434 |
3.0776 |
3.4902 |
2.5302 |
2.1929 |
1.4806 |
1.1023 |
1.1066 |
1.1066 |
| 5.2239 |
6.1638 |
6.1638 |
5.4485 |
| H13 |
3.1165 |
2.1624 |
3.8028 |
2.7177 |
2.0162 |
2.7029 |
4.3774 |
3.9902 |
5.2271 |
5.9039 |
5.9039 |
5.2239 |
| 1.7831 |
1.7831 |
1.1023 |
| H14 |
2.5577 |
2.1449 |
4.1305 |
3.2568 |
3.4896 |
3.8467 |
5.7484 |
5.1681 |
5.9039 |
6.7546 |
6.9819 |
6.1638 |
1.7831 |
| 1.7671 |
1.1066 |
| H15 |
2.5577 |
2.1449 |
4.1305 |
3.2568 |
3.4896 |
3.8467 |
5.7484 |
5.1681 |
5.9039 |
6.9819 |
6.7546 |
6.1638 |
1.7831 |
1.7671 |
|
1.1066 |
| C16 |
2.1929 |
1.4806 |
3.4902 |
2.5302 |
2.7434 |
3.0776 |
5.0246 |
4.4258 |
5.2239 |
6.1638 |
6.1638 |
5.4485 |
1.1023 |
1.1066 |
1.1066 |
|
Maximum atom distance is 6.9819Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C6 |
125.910 |
|
C4 |
C2 |
C16 |
126.820 |
|
C4 |
C6 |
C8 |
125.910 |
|
C6 |
C8 |
C12 |
126.820 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
117.523 |
|
H1 |
C2 |
C16 |
115.657 |
|
C2 |
C4 |
H3 |
117.367 |
|
C2 |
C16 |
H13 |
112.876 |
|
C2 |
C16 |
H14 |
111.180 |
|
C2 |
C16 |
H15 |
111.180 |
|
H3 |
C4 |
C6 |
116.723 |
|
C4 |
C6 |
H5 |
116.723 |
|
H5 |
C6 |
C8 |
117.367 |
|
C6 |
C8 |
H7 |
117.523 |
|
H7 |
C8 |
C12 |
115.657 |
|
C8 |
C12 |
H9 |
112.876 |
|
C8 |
C12 |
H10 |
111.180 |
|
C8 |
C12 |
H11 |
111.180 |
|
H9 |
C12 |
H10 |
107.657 |
|
H9 |
C12 |
H11 |
107.657 |
|
H10 |
C12 |
H11 |
105.960 |
|
H13 |
C16 |
H14 |
107.657 |
|
H13 |
C16 |
H15 |
107.657 |
|
H14 |
C16 |
H15 |
105.960 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.