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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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.4717 |
1.2752 |
0.0000 |
|
-1.3893 |
-2.4094 |
0.0000 |
| C2 |
1.3707 |
1.2765 |
0.0000 |
|
-0.4625 |
-1.8151 |
0.0000 |
| H3 |
1.3272 |
-0.8317 |
0.0000 |
|
-1.5662 |
-0.0183 |
0.0000 |
| C4 |
0.7249 |
0.0886 |
0.0000 |
|
-0.5618 |
-0.4666 |
0.0000 |
| H5 |
-1.3272 |
0.8317 |
0.0000 |
|
1.5662 |
0.0183 |
0.0000 |
| C6 |
-0.7249 |
-0.0886 |
0.0000 |
|
0.5618 |
0.4666 |
0.0000 |
| H7 |
-2.4717 |
-1.2752 |
0.0000 |
|
1.3893 |
2.4094 |
0.0000 |
| C8 |
-1.3707 |
-1.2765 |
0.0000 |
|
0.4625 |
1.8151 |
0.0000 |
| H9 |
0.3717 |
-2.5651 |
0.0000 |
|
-1.7000 |
1.9565 |
0.0000 |
| H10 |
-1.0376 |
-3.2158 |
0.8879 |
|
-0.8666 |
3.2661 |
0.8879 |
| H11 |
-1.0376 |
-3.2158 |
-0.8879 |
|
-0.8666 |
3.2661 |
-0.8879 |
| C12 |
-0.7249 |
-2.6388 |
0.0000 |
|
-0.8175 |
2.6116 |
0.0000 |
| H13 |
-0.3717 |
2.5651 |
0.0000 |
|
1.7000 |
-1.9565 |
0.0000 |
| H14 |
1.0376 |
3.2158 |
0.8879 |
|
0.8666 |
-3.2661 |
0.8879 |
| H15 |
1.0376 |
3.2158 |
-0.8879 |
|
0.8666 |
-3.2661 |
-0.8879 |
| C16 |
0.7249 |
2.6388 |
0.0000 |
|
0.8175 |
-2.6116 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
| H1 |
|
1.1010 |
2.3976 |
2.1117 |
3.8248 |
3.4754 |
5.5626 |
4.6126 |
4.3769 |
5.7683 |
5.7683 |
5.0535 |
3.1223 |
2.5712 |
2.5712 |
2.2160 |
| C2 |
1.1010 |
| 2.1086 |
1.3521 |
2.7344 |
2.5011 |
4.6126 |
3.7462 |
3.9694 |
5.1739 |
5.1739 |
4.4409 |
2.1671 |
2.1588 |
2.1588 |
1.5076 |
| H3 |
2.3976 |
2.1086 |
|
1.0998 |
3.1325 |
2.1826 |
3.8248 |
2.7344 |
1.9793 |
3.4735 |
3.4735 |
2.7344 |
3.7979 |
4.1538 |
4.1538 |
3.5223 |
| C4 |
2.1117 |
1.3521 |
1.0998 |
| 2.1826 |
1.4607 |
3.4754 |
2.5011 |
2.6770 |
3.8489 |
3.8489 |
3.0888 |
2.7084 |
3.2659 |
3.2659 |
2.5502 |
| H5 |
3.8248 |
2.7344 |
3.1325 |
2.1826 |
|
1.0998 |
2.3976 |
2.1086 |
3.7979 |
4.1538 |
4.1538 |
3.5223 |
1.9793 |
3.4735 |
3.4735 |
2.7344 |
| C6 |
3.4754 |
2.5011 |
2.1826 |
1.4607 |
1.0998 |
| 2.1117 |
1.3521 |
2.7084 |
3.2659 |
3.2659 |
2.5502 |
2.6770 |
3.8489 |
3.8489 |
3.0888 |
| H7 |
5.5626 |
4.6126 |
3.8248 |
3.4754 |
2.3976 |
2.1117 |
|
1.1010 |
3.1223 |
2.5712 |
2.5712 |
2.2160 |
4.3769 |
5.7683 |
5.7683 |
5.0535 |
| C8 |
4.6126 |
3.7462 |
2.7344 |
2.5011 |
2.1086 |
1.3521 |
1.1010 |
| 2.1671 |
2.1588 |
2.1588 |
1.5076 |
3.9694 |
5.1739 |
5.1739 |
4.4409 |
| H9 |
4.3769 |
3.9694 |
1.9793 |
2.6770 |
3.7979 |
2.7084 |
3.1223 |
2.1671 |
| 1.7883 |
1.7883 |
1.0991 |
5.1837 |
5.8865 |
5.8865 |
5.2158 |
| H10 |
5.7683 |
5.1739 |
3.4735 |
3.8489 |
4.1538 |
3.2659 |
2.5712 |
2.1588 |
1.7883 |
| 1.7759 |
1.1042 |
5.8865 |
6.7581 |
6.9876 |
6.1783 |
| H11 |
5.7683 |
5.1739 |
3.4735 |
3.8489 |
4.1538 |
3.2659 |
2.5712 |
2.1588 |
1.7883 |
1.7759 |
|
1.1042 |
5.8865 |
6.9876 |
6.7581 |
6.1783 |
| C12 |
5.0535 |
4.4409 |
2.7344 |
3.0888 |
3.5223 |
2.5502 |
2.2160 |
1.5076 |
1.0991 |
1.1042 |
1.1042 |
| 5.2158 |
6.1783 |
6.1783 |
5.4731 |
| H13 |
3.1223 |
2.1671 |
3.7979 |
2.7084 |
1.9793 |
2.6770 |
4.3769 |
3.9694 |
5.1837 |
5.8865 |
5.8865 |
5.2158 |
| 1.7883 |
1.7883 |
1.0991 |
| H14 |
2.5712 |
2.1588 |
4.1538 |
3.2659 |
3.4735 |
3.8489 |
5.7683 |
5.1739 |
5.8865 |
6.7581 |
6.9876 |
6.1783 |
1.7883 |
| 1.7759 |
1.1042 |
| H15 |
2.5712 |
2.1588 |
4.1538 |
3.2659 |
3.4735 |
3.8489 |
5.7683 |
5.1739 |
5.8865 |
6.9876 |
6.7581 |
6.1783 |
1.7883 |
1.7759 |
|
1.1042 |
| C16 |
2.2160 |
1.5076 |
3.5223 |
2.5502 |
2.7344 |
3.0888 |
5.0535 |
4.4409 |
5.2158 |
6.1783 |
6.1783 |
5.4731 |
1.0991 |
1.1042 |
1.1042 |
|
Maximum atom distance is 6.9876Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C6 |
125.496 |
|
C4 |
C2 |
C16 |
126.106 |
|
C4 |
C6 |
C8 |
125.496 |
|
C6 |
C8 |
C12 |
126.106 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
118.460 |
|
H1 |
C2 |
C16 |
115.434 |
|
C2 |
C4 |
H3 |
118.265 |
|
C2 |
C16 |
H13 |
111.517 |
|
C2 |
C16 |
H14 |
110.542 |
|
C2 |
C16 |
H15 |
110.542 |
|
H3 |
C4 |
C6 |
116.238 |
|
C4 |
C6 |
H5 |
116.238 |
|
H5 |
C6 |
C8 |
118.265 |
|
C6 |
C8 |
H7 |
118.460 |
|
H7 |
C8 |
C12 |
115.434 |
|
C8 |
C12 |
H9 |
111.517 |
|
C8 |
C12 |
H10 |
110.542 |
|
C8 |
C12 |
H11 |
110.542 |
|
H9 |
C12 |
H10 |
108.519 |
|
H9 |
C12 |
H11 |
108.519 |
|
H10 |
C12 |
H11 |
107.063 |
|
H13 |
C16 |
H14 |
108.519 |
|
H13 |
C16 |
H15 |
108.519 |
|
H14 |
C16 |
H15 |
107.063 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.