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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
B3LYP/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0975 |
-1.2086 |
0.0009 |
|
0.1123 |
1.2073 |
0.0008 |
| H2 |
-0.0757 |
-1.8263 |
-0.8855 |
|
-0.0532 |
1.8271 |
-0.8855 |
| H3 |
-0.0744 |
-1.8232 |
0.8896 |
|
-0.0520 |
1.8240 |
0.8896 |
| C4 |
1.5483 |
-0.6075 |
-0.0008 |
|
1.5556 |
0.5884 |
-0.0008 |
| H5 |
2.1143 |
-0.9197 |
-0.8871 |
|
2.1255 |
0.8936 |
-0.8871 |
| H6 |
2.1171 |
-0.9209 |
0.8832 |
|
2.1282 |
0.8948 |
0.8832 |
| C7 |
-2.1806 |
-0.0166 |
-0.0004 |
|
-2.1802 |
0.0434 |
-0.0004 |
| H8 |
-2.7667 |
0.8969 |
-0.0007 |
|
-2.7775 |
-0.8628 |
-0.0007 |
| H9 |
-2.7336 |
-0.9501 |
-0.0007 |
|
-2.7218 |
0.9837 |
-0.0007 |
| C10 |
-0.8433 |
0.0119 |
-0.0001 |
|
-0.8434 |
-0.0016 |
-0.0001 |
| C11 |
1.3153 |
0.8970 |
0.0002 |
|
1.3041 |
-0.9131 |
0.0002 |
| H12 |
2.1332 |
1.6062 |
0.0004 |
|
2.1133 |
-1.6323 |
0.0004 |
| C13 |
0.0100 |
1.2110 |
0.0003 |
|
-0.0049 |
-1.2110 |
0.0004 |
| H14 |
-0.3972 |
2.2140 |
0.0005 |
|
-0.4244 |
-2.2089 |
0.0005 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
C11 |
H12 |
C13 |
H14 |
| C1 |
|
1.0942 |
1.0942 |
1.5704 |
2.2225 |
2.2226 |
2.5711 |
3.5548 |
2.8429 |
1.5410 |
2.4323 |
3.4738 |
2.4212 |
3.4581 |
| H2 |
1.0942 |
| 1.7751 |
2.2148 |
2.3703 |
2.9591 |
2.9136 |
3.9295 |
2.9352 |
2.1800 |
3.1836 |
4.1769 |
3.1651 |
4.1488 |
| H3 |
1.0942 |
1.7751 |
| 2.2145 |
2.9603 |
2.3700 |
2.9141 |
3.9294 |
2.9371 |
2.1796 |
3.1814 |
4.1744 |
3.1630 |
4.1465 |
| C4 |
1.5704 |
2.2148 |
2.2145 |
|
1.0969 |
1.0969 |
3.7754 |
4.5697 |
4.2956 |
2.4705 |
1.5224 |
2.2897 |
2.3819 |
3.4272 |
| H5 |
2.2225 |
2.3703 |
2.9603 |
1.0969 |
| 1.7702 |
4.4775 |
5.2830 |
4.9284 |
3.2252 |
2.1739 |
2.6773 |
3.1234 |
4.1128 |
| H6 |
2.2226 |
2.9591 |
2.3700 |
1.0969 |
1.7702 |
| 4.4798 |
5.2855 |
4.9307 |
3.2271 |
2.1742 |
2.6769 |
3.1248 |
4.1144 |
| C7 |
2.5711 |
2.9136 |
2.9141 |
3.7754 |
4.4775 |
4.4798 |
|
1.0854 |
1.0851 |
1.3376 |
3.6132 |
4.6089 |
2.5111 |
2.8558 |
| H8 |
3.5548 |
3.9295 |
3.9294 |
4.5697 |
5.2830 |
5.2855 |
1.0854 |
| 1.8474 |
2.1172 |
4.0820 |
4.9510 |
2.7944 |
2.7109 |
| H9 |
2.8429 |
2.9352 |
2.9371 |
4.2956 |
4.9284 |
4.9307 |
1.0851 |
1.8474 |
| 2.1211 |
4.4503 |
5.4974 |
3.4926 |
3.9332 |
| C10 |
1.5410 |
2.1800 |
2.1796 |
2.4705 |
3.2252 |
3.2271 |
1.3376 |
2.1172 |
2.1211 |
| 2.3329 |
3.3766 |
1.4717 |
2.2468 |
| C11 |
2.4323 |
3.1836 |
3.1814 |
1.5224 |
2.1739 |
2.1742 |
3.6132 |
4.0820 |
4.4503 |
2.3329 |
|
1.0826 |
1.3425 |
2.1603 |
| H12 |
3.4738 |
4.1769 |
4.1744 |
2.2897 |
2.6773 |
2.6769 |
4.6089 |
4.9510 |
5.4974 |
3.3766 |
1.0826 |
| 2.1596 |
2.6024 |
| C13 |
2.4212 |
3.1651 |
3.1630 |
2.3819 |
3.1234 |
3.1248 |
2.5111 |
2.7944 |
3.4926 |
1.4717 |
1.3425 |
2.1596 |
|
1.0825 |
| H14 |
3.4581 |
4.1488 |
4.1465 |
3.4272 |
4.1128 |
4.1144 |
2.8558 |
2.7109 |
3.9332 |
2.2468 |
2.1603 |
2.6024 |
1.0825 |
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Maximum atom distance is 5.4974Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C11 |
103.701 |
|
C1 |
C10 |
C7 |
126.404 |
|
C1 |
C10 |
C13 |
106.937 |
|
C4 |
C1 |
C10 |
105.120 |
|
C4 |
C11 |
C13 |
112.334 |
|
C7 |
C10 |
C13 |
126.659 |
|
C10 |
C13 |
C11 |
111.908 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
111.634 |
|
C1 |
C4 |
H6 |
111.643 |
|
H2 |
C1 |
H3 |
108.420 |
|
H2 |
C1 |
C4 |
111.190 |
|
H2 |
C1 |
C10 |
110.489 |
|
H3 |
C1 |
C4 |
111.163 |
|
H3 |
C1 |
C10 |
110.456 |
|
C4 |
C11 |
H12 |
122.126 |
|
H5 |
C4 |
H6 |
107.589 |
|
H5 |
C4 |
C11 |
111.147 |
|
H6 |
C4 |
C11 |
111.172 |
|
H8 |
C7 |
H9 |
116.670 |
|
H8 |
C7 |
C10 |
121.463 |
|
H9 |
C7 |
C10 |
121.867 |
|
C10 |
C13 |
H14 |
122.463 |
|
C11 |
C13 |
H14 |
125.629 |
|
H12 |
C11 |
C13 |
125.541 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.