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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
mPW1PW91/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1008 |
-1.1891 |
0.0099 |
|
0.1155 |
1.1878 |
0.0099 |
| H2 |
-0.0850 |
-1.8297 |
-0.8545 |
|
-0.0623 |
1.8306 |
-0.8545 |
| H3 |
-0.0689 |
-1.7989 |
0.8997 |
|
-0.0466 |
1.7996 |
0.8998 |
| C4 |
1.5289 |
-0.6011 |
-0.0094 |
|
1.5363 |
0.5821 |
-0.0094 |
| H5 |
2.0927 |
-0.9103 |
-0.8960 |
|
2.1038 |
0.8843 |
-0.8960 |
| H6 |
2.1222 |
-0.9212 |
0.8535 |
|
2.1334 |
0.8949 |
0.8535 |
| C7 |
-2.1667 |
-0.0181 |
-0.0066 |
|
-2.1663 |
0.0449 |
-0.0066 |
| H8 |
-2.7459 |
0.8978 |
-0.0100 |
|
-2.7568 |
-0.8637 |
-0.0101 |
| H9 |
-2.7178 |
-0.9511 |
-0.0103 |
|
-2.7058 |
0.9847 |
-0.0103 |
| C10 |
-0.8322 |
0.0093 |
0.0018 |
|
-0.8322 |
0.0011 |
0.0018 |
| C11 |
1.3067 |
0.8834 |
0.0005 |
|
1.2956 |
-0.8995 |
0.0005 |
| H12 |
2.1215 |
1.5973 |
0.0001 |
|
2.1016 |
-1.6235 |
0.0001 |
| C13 |
0.0083 |
1.2006 |
0.0053 |
|
-0.0066 |
-1.2006 |
0.0052 |
| H14 |
-0.3936 |
2.2062 |
0.0090 |
|
-0.4209 |
-2.2011 |
0.0090 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
C11 |
H12 |
C13 |
H14 |
| C1 |
|
1.0918 |
1.0920 |
1.5446 |
2.2059 |
2.2067 |
2.5520 |
3.5297 |
2.8287 |
1.5187 |
2.3978 |
3.4421 |
2.3915 |
3.4311 |
| H2 |
1.0918 |
| 1.7546 |
2.1973 |
2.3641 |
2.9350 |
2.8869 |
3.9029 |
2.9011 |
2.1618 |
3.1668 |
4.1646 |
3.1513 |
4.1388 |
| H3 |
1.0920 |
1.7546 |
| 2.1941 |
2.9473 |
2.3607 |
2.8972 |
3.9072 |
2.9264 |
2.1583 |
3.1457 |
4.1403 |
3.1310 |
4.1158 |
| C4 |
1.5446 |
2.1973 |
2.1941 |
|
1.0952 |
1.0950 |
3.7413 |
4.5300 |
4.2611 |
2.4388 |
1.5011 |
2.2770 |
2.3578 |
3.4026 |
| H5 |
2.2059 |
2.3641 |
2.9473 |
1.0952 |
| 1.7498 |
4.4418 |
5.2408 |
4.8915 |
3.1948 |
2.1539 |
2.6631 |
3.1005 |
4.0882 |
| H6 |
2.2067 |
2.9350 |
2.3607 |
1.0950 |
1.7498 |
| 4.4665 |
5.2680 |
4.9165 |
3.2124 |
2.1563 |
2.6593 |
3.1130 |
4.1016 |
| C7 |
2.5520 |
2.8869 |
2.8972 |
3.7413 |
4.4418 |
4.4665 |
|
1.0836 |
1.0837 |
1.3348 |
3.5884 |
4.5824 |
2.4931 |
2.8445 |
| H8 |
3.5297 |
3.9029 |
3.9072 |
4.5300 |
5.2408 |
5.2680 |
1.0836 |
| 1.8491 |
2.1099 |
4.0526 |
4.9174 |
2.7708 |
2.6917 |
| H9 |
2.8287 |
2.9011 |
2.9264 |
4.2611 |
4.8915 |
4.9165 |
1.0837 |
1.8491 |
| 2.1161 |
4.4229 |
5.4693 |
3.4730 |
3.9205 |
| C10 |
1.5187 |
2.1618 |
2.1583 |
2.4388 |
3.1948 |
3.2124 |
1.3348 |
2.1099 |
2.1161 |
| 2.3106 |
3.3536 |
1.4580 |
2.2403 |
| C11 |
2.3978 |
3.1668 |
3.1457 |
1.5011 |
2.1539 |
2.1563 |
3.5884 |
4.0526 |
4.4229 |
2.3106 |
|
1.0834 |
1.3366 |
2.1543 |
| H12 |
3.4421 |
4.1646 |
4.1403 |
2.2770 |
2.6631 |
2.6593 |
4.5824 |
4.9174 |
5.4693 |
3.3536 |
1.0834 |
| 2.1502 |
2.5878 |
| C13 |
2.3915 |
3.1513 |
3.1310 |
2.3578 |
3.1005 |
3.1130 |
2.4931 |
2.7708 |
3.4730 |
1.4580 |
1.3366 |
2.1502 |
|
1.0829 |
| H14 |
3.4311 |
4.1388 |
4.1158 |
3.4026 |
4.0882 |
4.1016 |
2.8445 |
2.6917 |
3.9205 |
2.2403 |
2.1543 |
2.5878 |
1.0829 |
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Maximum atom distance is 5.4693Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C11 |
103.856 |
|
C1 |
C10 |
C7 |
126.730 |
|
C1 |
C10 |
C13 |
106.898 |
|
C4 |
C1 |
C10 |
105.519 |
|
C4 |
C11 |
C13 |
112.245 |
|
C7 |
C10 |
C13 |
126.373 |
|
C10 |
C13 |
C11 |
111.470 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
112.245 |
|
C1 |
C4 |
H6 |
112.324 |
|
H2 |
C1 |
H3 |
106.920 |
|
H2 |
C1 |
C4 |
111.764 |
|
H2 |
C1 |
C10 |
110.751 |
|
H3 |
C1 |
C4 |
111.491 |
|
H3 |
C1 |
C10 |
110.457 |
|
C4 |
C11 |
H12 |
122.708 |
|
H5 |
C4 |
H6 |
106.055 |
|
H5 |
C4 |
C11 |
111.144 |
|
H6 |
C4 |
C11 |
111.355 |
|
H8 |
C7 |
H9 |
117.118 |
|
H8 |
C7 |
C10 |
121.139 |
|
H9 |
C7 |
C10 |
121.744 |
|
C10 |
C13 |
H14 |
123.015 |
|
C11 |
C13 |
H14 |
125.515 |
|
H12 |
C11 |
C13 |
125.047 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.