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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H10 (cyclohexene)
1A C2
1910171554
InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2 INChIKey=HGCIXCUEYOPUTN-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1175 |
-0.6465 |
1.2988 |
|
-0.6545 |
1.2988 |
-0.0581 |
| C2 |
0.1175 |
0.6465 |
1.2988 |
|
0.6545 |
1.2988 |
0.0581 |
| C3 |
0.2528 |
1.4684 |
0.0454 |
|
1.4853 |
0.0454 |
0.1179 |
| C4 |
-0.2528 |
-1.4684 |
0.0454 |
|
-1.4853 |
0.0454 |
-0.1179 |
| C5 |
-0.2528 |
0.7194 |
-1.1856 |
|
0.6934 |
-1.1856 |
-0.3173 |
| C6 |
0.2528 |
-0.7194 |
-1.1856 |
|
-0.6934 |
-1.1856 |
0.3173 |
| H7 |
-0.2218 |
-1.1571 |
2.2389 |
|
-1.1725 |
2.2389 |
-0.1155 |
| H8 |
0.2218 |
1.1571 |
2.2389 |
|
1.1725 |
2.2389 |
0.1155 |
| H9 |
1.2960 |
1.7448 |
-0.0902 |
|
1.8556 |
-0.0902 |
1.1316 |
| H10 |
-1.2960 |
-1.7448 |
-0.0902 |
|
-1.8556 |
-0.0902 |
-1.1316 |
| H11 |
-0.2861 |
2.4027 |
0.1648 |
|
2.3666 |
0.1648 |
-0.5039 |
| H12 |
0.2861 |
-2.4027 |
0.1648 |
|
-2.3666 |
0.1648 |
0.5039 |
| H13 |
-1.3387 |
0.7124 |
-1.1747 |
|
0.5875 |
-1.1747 |
-1.3981 |
| H14 |
1.3387 |
-0.7124 |
-1.1747 |
|
-0.5875 |
-1.1747 |
1.3981 |
| H15 |
0.0480 |
1.2353 |
-2.0902 |
|
1.2345 |
-2.0902 |
-0.0648 |
| H16 |
-0.0480 |
-1.2353 |
-2.0902 |
|
-1.2345 |
-2.0902 |
0.0648 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.3141 |
2.4861 |
1.5049 |
2.8383 |
2.5129 |
1.0749 |
2.0619 |
3.1056 |
2.1270 |
3.2576 |
2.1291 |
3.0751 |
2.8710 |
3.8799 |
3.4405 |
| C2 |
1.3141 |
|
1.5049 |
2.4861 |
2.5129 |
2.8383 |
2.0619 |
1.0749 |
2.1270 |
3.1056 |
2.1291 |
3.2576 |
2.8710 |
3.0751 |
3.4405 |
3.8799 |
| C3 |
2.4861 |
1.5049 |
| 2.9800 |
1.5271 |
2.5104 |
3.4539 |
2.2157 |
1.0876 |
3.5695 |
1.0852 |
3.8731 |
2.1432 |
2.7247 |
2.1580 |
3.4585 |
| C4 |
1.5049 |
2.4861 |
2.9800 |
| 2.5104 |
1.5271 |
2.2157 |
3.4539 |
3.5695 |
1.0876 |
3.8731 |
1.0852 |
2.7247 |
2.1432 |
3.4585 |
2.1580 |
| C5 |
2.8383 |
2.5129 |
1.5271 |
2.5104 |
|
1.5251 |
3.9050 |
3.4848 |
2.1564 |
2.8914 |
2.1583 |
3.4441 |
1.0860 |
2.1409 |
1.0839 |
2.1636 |
| C6 |
2.5129 |
2.8383 |
2.5104 |
1.5271 |
1.5251 |
| 3.4848 |
3.9050 |
2.8914 |
2.1564 |
3.4441 |
2.1583 |
2.1409 |
1.0860 |
2.1636 |
1.0839 |
| H7 |
1.0749 |
2.0619 |
3.4539 |
2.2157 |
3.9050 |
3.4848 |
| 2.3563 |
4.0186 |
2.6313 |
4.1204 |
2.4721 |
4.0490 |
3.7796 |
4.9535 |
4.3333 |
| H8 |
2.0619 |
1.0749 |
2.2157 |
3.4539 |
3.4848 |
3.9050 |
2.3563 |
| 2.6313 |
4.0186 |
2.4721 |
4.1204 |
3.7796 |
4.0490 |
4.3333 |
4.9535 |
| H9 |
3.1056 |
2.1270 |
1.0876 |
3.5695 |
2.1564 |
2.8914 |
4.0186 |
2.6313 |
| 4.3468 |
1.7324 |
4.2763 |
3.0305 |
2.6862 |
2.4119 |
3.8324 |
| H10 |
2.1270 |
3.1056 |
3.5695 |
1.0876 |
2.8914 |
2.1564 |
2.6313 |
4.0186 |
4.3468 |
| 4.2763 |
1.7324 |
2.6862 |
3.0305 |
3.8324 |
2.4119 |
| H11 |
3.2576 |
2.1291 |
1.0852 |
3.8731 |
2.1583 |
3.4441 |
4.1204 |
2.4721 |
1.7324 |
4.2763 |
| 4.8394 |
2.3999 |
3.7601 |
2.5612 |
4.2869 |
| H12 |
2.1291 |
3.2576 |
3.8731 |
1.0852 |
3.4441 |
2.1583 |
2.4721 |
4.1204 |
4.2763 |
1.7324 |
4.8394 |
| 3.7601 |
2.3999 |
4.2869 |
2.5612 |
| H13 |
3.0751 |
2.8710 |
2.1432 |
2.7247 |
1.0860 |
2.1409 |
4.0490 |
3.7796 |
3.0305 |
2.6862 |
2.3999 |
3.7601 |
| 3.0330 |
1.7420 |
2.5096 |
| H14 |
2.8710 |
3.0751 |
2.7247 |
2.1432 |
2.1409 |
1.0860 |
3.7796 |
4.0490 |
2.6862 |
3.0305 |
3.7601 |
2.3999 |
3.0330 |
| 2.5096 |
1.7420 |
| H15 |
3.8799 |
3.4405 |
2.1580 |
3.4585 |
1.0839 |
2.1636 |
4.9535 |
4.3333 |
2.4119 |
3.8324 |
2.5612 |
4.2869 |
1.7420 |
2.5096 |
| 2.4725 |
| H16 |
3.4405 |
3.8799 |
3.4585 |
2.1580 |
2.1636 |
1.0839 |
4.3333 |
4.9535 |
3.8324 |
2.4119 |
4.2869 |
2.5612 |
2.5096 |
1.7420 |
2.4725 |
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Maximum atom distance is 4.9535Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.604 |
|
C1 |
C4 |
C6 |
111.944 |
|
C2 |
C1 |
C4 |
123.604 |
|
C2 |
C3 |
C5 |
111.944 |
|
C3 |
C5 |
C6 |
110.668 |
|
C4 |
C6 |
C5 |
110.668 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.995 |
|
C1 |
C4 |
H10 |
109.198 |
|
C1 |
C4 |
H12 |
109.507 |
|
C2 |
C1 |
H7 |
118.995 |
|
C2 |
C3 |
H9 |
109.198 |
|
C2 |
C3 |
H11 |
109.507 |
|
C3 |
C2 |
H8 |
117.401 |
|
C3 |
C5 |
H13 |
109.031 |
|
C3 |
C5 |
H15 |
110.329 |
|
C4 |
C1 |
H7 |
117.401 |
|
C4 |
C6 |
H14 |
109.031 |
|
C4 |
C6 |
H16 |
110.329 |
|
C5 |
C3 |
H9 |
109.980 |
|
C5 |
C3 |
H11 |
110.276 |
|
C5 |
C6 |
H14 |
108.994 |
|
C5 |
C6 |
H16 |
110.918 |
|
C6 |
C4 |
H10 |
109.980 |
|
C6 |
C4 |
H12 |
110.276 |
|
C6 |
C5 |
H13 |
108.994 |
|
C6 |
C5 |
H15 |
110.918 |
|
H9 |
C3 |
H11 |
105.742 |
|
H10 |
C4 |
H12 |
105.742 |
|
H13 |
C5 |
H15 |
106.797 |
|
H14 |
C6 |
H16 |
106.797 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.