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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
LSDA/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0991 |
-1.1926 |
0.0005 |
|
0.1138 |
1.1912 |
0.0005 |
| H2 |
-0.0806 |
-1.8169 |
-0.8921 |
|
-0.0582 |
1.8178 |
-0.8921 |
| H3 |
-0.0798 |
-1.8153 |
0.8945 |
|
-0.0573 |
1.8161 |
0.8945 |
| C4 |
1.5340 |
-0.6019 |
-0.0005 |
|
1.5413 |
0.5829 |
-0.0005 |
| H5 |
2.1102 |
-0.9190 |
-0.8913 |
|
2.1214 |
0.8928 |
-0.8913 |
| H6 |
2.1117 |
-0.9195 |
0.8891 |
|
2.1229 |
0.8933 |
0.8891 |
| C7 |
-2.1702 |
-0.0184 |
-0.0003 |
|
-2.1698 |
0.0453 |
-0.0003 |
| H8 |
-2.7580 |
0.9052 |
-0.0004 |
|
-2.7690 |
-0.8710 |
-0.0005 |
| H9 |
-2.7253 |
-0.9618 |
-0.0004 |
|
-2.7132 |
0.9954 |
-0.0004 |
| C10 |
-0.8326 |
0.0118 |
0.0001 |
|
-0.8327 |
-0.0015 |
0.0001 |
| C11 |
1.3126 |
0.8855 |
-0.0000 |
|
1.3015 |
-0.9017 |
-0.0000 |
| H12 |
2.1395 |
1.5995 |
-0.0001 |
|
2.1196 |
-1.6258 |
-0.0001 |
| C13 |
0.0057 |
1.2016 |
0.0002 |
|
-0.0092 |
-1.2015 |
0.0002 |
| H14 |
-0.4085 |
2.2125 |
0.0004 |
|
-0.4359 |
-2.2073 |
0.0003 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
C11 |
H12 |
C13 |
H14 |
| C1 |
|
1.1040 |
1.1041 |
1.5517 |
2.2169 |
2.2169 |
2.5550 |
3.5445 |
2.8338 |
1.5227 |
2.4064 |
3.4582 |
2.3959 |
3.4427 |
| H2 |
1.1040 |
| 1.7866 |
2.2087 |
2.3677 |
2.9639 |
2.8976 |
3.9209 |
2.9190 |
2.1693 |
3.1686 |
4.1709 |
3.1488 |
4.1401 |
| H3 |
1.1041 |
1.7866 |
| 2.2085 |
2.9645 |
2.3675 |
2.8981 |
3.9211 |
2.9203 |
2.1691 |
3.1675 |
4.1697 |
3.1478 |
4.1389 |
| C4 |
1.5517 |
2.2087 |
2.2085 |
|
1.1073 |
1.1072 |
3.7499 |
4.5489 |
4.2745 |
2.4449 |
1.5039 |
2.2832 |
2.3640 |
3.4197 |
| H5 |
2.2169 |
2.3677 |
2.9645 |
1.1073 |
| 1.7804 |
4.4639 |
5.2745 |
4.9170 |
3.2126 |
2.1649 |
2.6716 |
3.1178 |
4.1164 |
| H6 |
2.2169 |
2.9639 |
2.3675 |
1.1072 |
1.7804 |
| 4.4652 |
5.2759 |
4.9183 |
3.2135 |
2.1650 |
2.6715 |
3.1184 |
4.1171 |
| C7 |
2.5550 |
2.8976 |
2.8981 |
3.7499 |
4.4639 |
4.4652 |
|
1.0948 |
1.0946 |
1.3379 |
3.5982 |
4.6034 |
2.4945 |
2.8426 |
| H8 |
3.5445 |
3.9209 |
3.9211 |
4.5489 |
5.2745 |
5.2759 |
1.0948 |
| 1.8673 |
2.1225 |
4.0706 |
4.9465 |
2.7795 |
2.6886 |
| H9 |
2.8338 |
2.9190 |
2.9203 |
4.2745 |
4.9170 |
4.9183 |
1.0946 |
1.8673 |
| 2.1284 |
4.4404 |
5.4979 |
3.4840 |
3.9298 |
| C10 |
1.5227 |
2.1693 |
2.1691 |
2.4449 |
3.2126 |
3.2135 |
1.3379 |
2.1225 |
2.1284 |
| 2.3163 |
3.3697 |
1.4554 |
2.2412 |
| C11 |
2.4064 |
3.1686 |
3.1675 |
1.5039 |
2.1649 |
2.1650 |
3.5982 |
4.0706 |
4.4404 |
2.3163 |
|
1.0925 |
1.3446 |
2.1733 |
| H12 |
3.4582 |
4.1709 |
4.1697 |
2.2832 |
2.6716 |
2.6715 |
4.6034 |
4.9465 |
5.4979 |
3.3697 |
1.0925 |
| 2.1707 |
2.6208 |
| C13 |
2.3959 |
3.1488 |
3.1478 |
2.3640 |
3.1178 |
3.1184 |
2.4945 |
2.7795 |
3.4840 |
1.4554 |
1.3446 |
2.1707 |
|
1.0925 |
| H14 |
3.4427 |
4.1401 |
4.1389 |
3.4197 |
4.1164 |
4.1171 |
2.8426 |
2.6886 |
3.9298 |
2.2412 |
2.1733 |
2.6208 |
1.0925 |
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Maximum atom distance is 5.4979Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C11 |
103.905 |
|
C1 |
C10 |
C7 |
126.432 |
|
C1 |
C10 |
C13 |
107.106 |
|
C4 |
C1 |
C10 |
105.354 |
|
C4 |
C11 |
C13 |
112.061 |
|
C7 |
C10 |
C13 |
126.462 |
|
C10 |
C13 |
C11 |
111.573 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
111.883 |
|
C1 |
C4 |
H6 |
111.889 |
|
H2 |
C1 |
H3 |
108.016 |
|
H2 |
C1 |
C4 |
111.424 |
|
H2 |
C1 |
C10 |
110.333 |
|
H3 |
C1 |
C4 |
111.409 |
|
H3 |
C1 |
C10 |
110.317 |
|
C4 |
C11 |
H12 |
122.338 |
|
H5 |
C4 |
H6 |
107.023 |
|
H5 |
C4 |
C11 |
111.104 |
|
H6 |
C4 |
C11 |
111.117 |
|
H8 |
C7 |
H9 |
117.056 |
|
H8 |
C7 |
C10 |
121.176 |
|
H9 |
C7 |
C10 |
121.768 |
|
C10 |
C13 |
H14 |
122.553 |
|
C11 |
C13 |
H14 |
125.874 |
|
H12 |
C11 |
C13 |
125.601 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.