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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 (3-Methylenecyclopentene)
1A C1
1910171554
InChI=1S/C6H8/c1-6-4-2-3-5-6/h2,4H,1,3,5H2 INChIKey=YWQLRBQGXHZJCF-UHFFFAOYSA-N
MP2/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0997 |
-1.1941 |
0.0030 |
|
0.0853 |
-1.1952 |
0.0041 |
| H2 |
-0.0802 |
-1.8231 |
-0.8738 |
|
-0.1021 |
-1.8228 |
-0.8721 |
| H3 |
-0.0756 |
-1.8144 |
0.8868 |
|
-0.0976 |
-1.8126 |
0.8885 |
| C4 |
1.5349 |
-0.6069 |
-0.0028 |
|
1.5275 |
-0.6253 |
-0.0020 |
| H5 |
2.1050 |
-0.9229 |
-0.8841 |
|
2.0939 |
-0.9491 |
-0.8829 |
| H6 |
2.1135 |
-0.9261 |
0.8718 |
|
2.1021 |
-0.9507 |
0.8730 |
| C7 |
-2.1786 |
-0.0181 |
-0.0023 |
|
-2.1787 |
0.0082 |
-0.0026 |
| H8 |
-2.7623 |
0.8976 |
-0.0034 |
|
-2.7512 |
0.9308 |
-0.0046 |
| H9 |
-2.7300 |
-0.9534 |
-0.0034 |
|
-2.7414 |
-0.9204 |
-0.0029 |
| C10 |
-0.8340 |
0.0109 |
0.0004 |
|
-0.8338 |
0.0209 |
0.0003 |
| C11 |
1.3172 |
0.8864 |
0.0004 |
|
1.3278 |
0.8705 |
-0.0002 |
| H12 |
2.1363 |
1.6010 |
0.0002 |
|
2.1554 |
1.5751 |
-0.0010 |
| C13 |
0.0085 |
1.2088 |
0.0018 |
|
0.0231 |
1.2087 |
0.0006 |
| H14 |
-0.3935 |
2.2187 |
0.0030 |
|
-0.3666 |
2.2233 |
0.0009 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
C11 |
H12 |
C13 |
H14 |
| C1 |
|
1.0940 |
1.0940 |
1.5507 |
2.2094 |
2.2095 |
2.5639 |
3.5449 |
2.8400 |
1.5244 |
2.4105 |
3.4583 |
2.4046 |
3.4483 |
| H2 |
1.0940 |
| 1.7607 |
2.2015 |
2.3634 |
2.9435 |
2.9018 |
3.9183 |
2.9216 |
2.1670 |
3.1715 |
4.1715 |
3.1571 |
4.1477 |
| H3 |
1.0940 |
1.7607 |
| 2.2008 |
2.9473 |
2.3626 |
2.9052 |
3.9199 |
2.9291 |
2.1663 |
3.1655 |
4.1646 |
3.1513 |
4.1411 |
| C4 |
1.5507 |
2.2015 |
2.2008 |
|
1.0962 |
1.0962 |
3.7599 |
4.5529 |
4.2791 |
2.4482 |
1.5091 |
2.2883 |
2.3721 |
3.4209 |
| H5 |
2.2094 |
2.3634 |
2.9473 |
1.0962 |
| 1.7560 |
4.4661 |
5.2707 |
4.9147 |
3.2082 |
2.1626 |
2.6746 |
3.1184 |
4.1109 |
| H6 |
2.2095 |
2.9435 |
2.3626 |
1.0962 |
1.7560 |
| 4.4734 |
5.2787 |
4.9221 |
3.2133 |
2.1631 |
2.6733 |
3.1219 |
4.1146 |
| C7 |
2.5639 |
2.9018 |
2.9052 |
3.7599 |
4.4661 |
4.4734 |
|
1.0859 |
1.0858 |
1.3449 |
3.6109 |
4.6086 |
2.5078 |
2.8619 |
| H8 |
3.5449 |
3.9183 |
3.9199 |
4.5529 |
5.2707 |
5.2787 |
1.0859 |
| 1.8513 |
2.1224 |
4.0795 |
4.9488 |
2.7882 |
2.7123 |
| H9 |
2.8400 |
2.9216 |
2.9291 |
4.2791 |
4.9147 |
4.9221 |
1.0858 |
1.8513 |
| 2.1272 |
4.4458 |
5.4960 |
3.4893 |
3.9398 |
| C10 |
1.5244 |
2.1670 |
2.1663 |
2.4482 |
3.2082 |
3.2133 |
1.3449 |
2.1224 |
2.1272 |
| 2.3225 |
3.3691 |
1.4645 |
2.2514 |
| C11 |
2.4105 |
3.1715 |
3.1655 |
1.5091 |
2.1626 |
2.1631 |
3.6109 |
4.0795 |
4.4458 |
2.3225 |
|
1.0870 |
1.3478 |
2.1683 |
| H12 |
3.4583 |
4.1715 |
4.1646 |
2.2883 |
2.6746 |
2.6733 |
4.6086 |
4.9488 |
5.4960 |
3.3691 |
1.0870 |
| 2.1636 |
2.6040 |
| C13 |
2.4046 |
3.1571 |
3.1513 |
2.3721 |
3.1184 |
3.1219 |
2.5078 |
2.7882 |
3.4893 |
1.4645 |
1.3478 |
2.1636 |
|
1.0870 |
| H14 |
3.4483 |
4.1477 |
4.1411 |
3.4209 |
4.1109 |
4.1146 |
2.8619 |
2.7123 |
3.9398 |
2.2514 |
2.1683 |
2.6040 |
1.0870 |
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Maximum atom distance is 5.4960Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C11 |
103.955 |
|
C1 |
C10 |
C7 |
126.538 |
|
C1 |
C10 |
C13 |
107.110 |
|
C4 |
C1 |
C10 |
105.520 |
|
C4 |
C11 |
C13 |
112.136 |
|
C7 |
C10 |
C13 |
126.353 |
|
C10 |
C13 |
C11 |
111.278 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
112.030 |
|
C1 |
C4 |
H6 |
112.042 |
|
H2 |
C1 |
H3 |
107.164 |
|
H2 |
C1 |
C4 |
111.533 |
|
H2 |
C1 |
C10 |
110.634 |
|
H3 |
C1 |
C4 |
111.473 |
|
H3 |
C1 |
C10 |
110.572 |
|
C4 |
C11 |
H12 |
122.806 |
|
H5 |
C4 |
H6 |
106.439 |
|
H5 |
C4 |
C11 |
111.225 |
|
H6 |
C4 |
C11 |
111.266 |
|
H8 |
C7 |
H9 |
116.964 |
|
H8 |
C7 |
C10 |
121.279 |
|
H9 |
C7 |
C10 |
121.758 |
|
C10 |
C13 |
H14 |
123.179 |
|
C11 |
C13 |
H14 |
125.543 |
|
H12 |
C11 |
C13 |
125.058 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.