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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
BLYP/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1029 |
-1.2012 |
-0.0005 |
|
-0.0882 |
1.2023 |
-0.0005 |
| H2 |
0.0724 |
-1.8318 |
0.8795 |
|
0.0948 |
1.8307 |
0.8794 |
| H3 |
0.0717 |
-1.8304 |
-0.8815 |
|
0.0941 |
1.8294 |
-0.8815 |
| C4 |
-1.5475 |
-0.6022 |
0.0005 |
|
-1.5400 |
0.6211 |
0.0004 |
| H5 |
-2.1285 |
-0.9192 |
0.8792 |
|
-2.1171 |
0.9452 |
0.8792 |
| H6 |
-2.1302 |
-0.9197 |
-0.8770 |
|
-2.1188 |
0.9457 |
-0.8770 |
| C7 |
2.1857 |
-0.0197 |
0.0003 |
|
2.1858 |
-0.0071 |
0.0003 |
| H8 |
2.7717 |
0.8973 |
0.0006 |
|
2.7605 |
-0.9312 |
0.0006 |
| H9 |
2.7400 |
-0.9561 |
0.0003 |
|
2.7515 |
0.9225 |
0.0003 |
| C10 |
0.8405 |
0.0106 |
-0.0001 |
|
0.8403 |
-0.0209 |
-0.0001 |
| C11 |
-1.3159 |
0.8945 |
-0.0000 |
|
-1.3267 |
-0.8783 |
-0.0000 |
| H12 |
-2.1308 |
1.6148 |
-0.0003 |
|
-2.1504 |
-1.5886 |
-0.0003 |
| C13 |
-0.0046 |
1.2062 |
-0.0002 |
|
-0.0194 |
-1.2061 |
-0.0002 |
| H14 |
0.4015 |
2.2153 |
-0.0004 |
|
0.3743 |
-2.2200 |
-0.0004 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
C11 |
H12 |
C13 |
H14 |
| C1 |
|
1.0967 |
1.0966 |
1.5639 |
2.2264 |
2.2266 |
2.5756 |
3.5591 |
2.8534 |
1.5357 |
2.4214 |
3.4702 |
2.4094 |
3.4535 |
| H2 |
1.0967 |
| 1.7609 |
2.2155 |
2.3826 |
2.9612 |
2.9194 |
3.9378 |
2.9421 |
2.1812 |
3.1833 |
4.1841 |
3.1637 |
4.1546 |
| H3 |
1.0966 |
1.7609 |
| 2.2154 |
2.9617 |
2.3828 |
2.9198 |
3.9381 |
2.9431 |
2.1811 |
3.1823 |
4.1829 |
3.1629 |
4.1536 |
| C4 |
1.5639 |
2.2155 |
2.2154 |
|
1.1002 |
1.1002 |
3.7784 |
4.5720 |
4.3020 |
2.4653 |
1.5144 |
2.2924 |
2.3771 |
3.4258 |
| H5 |
2.2264 |
2.3826 |
2.9617 |
1.1002 |
| 1.7563 |
4.4938 |
5.2994 |
4.9474 |
3.2331 |
2.1732 |
2.6823 |
3.1308 |
4.1230 |
| H6 |
2.2266 |
2.9612 |
2.3828 |
1.1002 |
1.7563 |
| 4.4952 |
5.3010 |
4.9487 |
3.2341 |
2.1734 |
2.6818 |
3.1315 |
4.1238 |
| C7 |
2.5756 |
2.9194 |
2.9198 |
3.7784 |
4.4938 |
4.4952 |
|
1.0883 |
1.0882 |
1.3456 |
3.6190 |
4.6156 |
2.5101 |
2.8598 |
| H8 |
3.5591 |
3.9378 |
3.9381 |
4.5720 |
5.2994 |
5.3010 |
1.0883 |
| 1.8537 |
2.1251 |
4.0876 |
4.9547 |
2.7935 |
2.7120 |
| H9 |
2.8534 |
2.9421 |
2.9431 |
4.3020 |
4.9474 |
4.9487 |
1.0882 |
1.8537 |
| 2.1314 |
4.4581 |
5.5076 |
3.4941 |
3.9404 |
| C10 |
1.5357 |
2.1812 |
2.1811 |
2.4653 |
3.2331 |
3.2341 |
1.3456 |
2.1251 |
2.1314 |
| 2.3304 |
3.3766 |
1.4641 |
2.2479 |
| C11 |
2.4214 |
3.1833 |
3.1823 |
1.5144 |
2.1732 |
2.1734 |
3.6190 |
4.0876 |
4.4581 |
2.3304 |
|
1.0876 |
1.3478 |
2.1665 |
| H12 |
3.4702 |
4.1841 |
4.1829 |
2.2924 |
2.6823 |
2.6818 |
4.6156 |
4.9547 |
5.5076 |
3.3766 |
1.0876 |
| 2.1650 |
2.6025 |
| C13 |
2.4094 |
3.1637 |
3.1629 |
2.3771 |
3.1308 |
3.1315 |
2.5101 |
2.7935 |
3.4941 |
1.4641 |
1.3478 |
2.1650 |
|
1.0877 |
| H14 |
3.4535 |
4.1546 |
4.1536 |
3.4258 |
4.1230 |
4.1238 |
2.8598 |
2.7120 |
3.9404 |
2.2479 |
2.1665 |
2.6025 |
1.0877 |
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Maximum atom distance is 5.5076Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C11 |
103.725 |
|
C1 |
C10 |
C7 |
126.609 |
|
C1 |
C10 |
C13 |
106.846 |
|
C4 |
C1 |
C10 |
105.378 |
|
C4 |
C11 |
C13 |
112.170 |
|
C7 |
C10 |
C13 |
126.545 |
|
C10 |
C13 |
C11 |
111.881 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
112.209 |
|
C1 |
C4 |
H6 |
112.224 |
|
H2 |
C1 |
H3 |
106.811 |
|
H2 |
C1 |
C4 |
111.556 |
|
H2 |
C1 |
C10 |
110.814 |
|
H3 |
C1 |
C4 |
111.550 |
|
H3 |
C1 |
C10 |
110.806 |
|
C4 |
C11 |
H12 |
122.678 |
|
H5 |
C4 |
H6 |
105.912 |
|
H5 |
C4 |
C11 |
111.457 |
|
H6 |
C4 |
C11 |
111.468 |
|
H8 |
C7 |
H9 |
116.800 |
|
H8 |
C7 |
C10 |
121.287 |
|
H9 |
C7 |
C10 |
121.913 |
|
C10 |
C13 |
H14 |
122.823 |
|
C11 |
C13 |
H14 |
125.296 |
|
H12 |
C11 |
C13 |
125.152 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.