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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/CEP-121G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1103 |
-1.1680 |
0.1723 |
|
-0.1356 |
-1.1653 |
0.1728 |
| H2 |
-0.1764 |
-2.0074 |
-0.4702 |
|
0.1332 |
-2.0110 |
-0.4691 |
| H3 |
0.0967 |
-1.5151 |
1.2138 |
|
-0.1300 |
-1.5120 |
1.2145 |
| C4 |
1.5156 |
-0.5912 |
-0.1614 |
|
-1.5279 |
-0.5584 |
-0.1619 |
| H5 |
1.7994 |
-0.8159 |
-1.1998 |
|
-1.8161 |
-0.7775 |
-1.2003 |
| H6 |
2.3034 |
-0.9938 |
0.4865 |
|
-2.3246 |
-0.9435 |
0.4859 |
| C7 |
-2.1819 |
-0.0205 |
-0.1084 |
|
2.1810 |
-0.0677 |
-0.1073 |
| H8 |
-2.7707 |
0.8915 |
-0.1762 |
|
2.7894 |
0.8314 |
-0.1753 |
| H9 |
-2.7175 |
-0.9658 |
-0.1539 |
|
2.6961 |
-1.0244 |
-0.1520 |
| C10 |
-0.8367 |
0.0229 |
0.0358 |
|
0.8370 |
0.0048 |
0.0362 |
| C11 |
1.3200 |
0.9078 |
0.0106 |
|
-1.3001 |
0.9361 |
0.0095 |
| H12 |
2.1407 |
1.6230 |
0.0056 |
|
-2.1052 |
1.6689 |
0.0037 |
| C13 |
0.0033 |
1.2340 |
0.0863 |
|
0.0233 |
1.2338 |
0.0857 |
| H14 |
-0.3974 |
2.2438 |
0.1539 |
|
0.4457 |
2.2348 |
0.1529 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
C11 |
H12 |
C13 |
H14 |
| C1 |
|
1.0952 |
1.0979 |
1.5553 |
2.2045 |
2.2224 |
2.5787 |
3.5585 |
2.8537 |
1.5276 |
2.4080 |
3.4555 |
2.4059 |
3.4495 |
| H2 |
1.0952 |
| 1.7756 |
2.2279 |
2.4199 |
2.8447 |
2.8462 |
3.9014 |
2.7645 |
2.1941 |
3.3119 |
4.3331 |
3.2937 |
4.3025 |
| H3 |
1.0979 |
1.7756 |
| 2.1812 |
3.0354 |
2.3812 |
3.0289 |
3.9932 |
3.1768 |
2.1504 |
2.9689 |
3.9351 |
2.9728 |
3.9366 |
| C4 |
1.5553 |
2.2279 |
2.1812 |
|
1.0997 |
1.0966 |
3.7417 |
4.5355 |
4.2496 |
2.4391 |
1.5215 |
2.3068 |
2.3832 |
3.4346 |
| H5 |
2.2045 |
2.4199 |
3.0354 |
1.0997 |
| 1.7690 |
4.2042 |
4.9849 |
4.6389 |
3.0298 |
2.1602 |
2.7419 |
3.0137 |
4.0026 |
| H6 |
2.2224 |
2.8447 |
2.3812 |
1.0966 |
1.7690 |
| 4.6281 |
5.4534 |
5.0617 |
3.3312 |
2.1931 |
2.6656 |
3.2270 |
4.2293 |
| C7 |
2.5787 |
2.8462 |
3.0289 |
3.7417 |
4.2042 |
4.6281 |
|
1.0877 |
1.0874 |
1.3536 |
3.6248 |
4.6259 |
2.5272 |
2.8949 |
| H8 |
3.5585 |
3.9014 |
3.9932 |
4.5355 |
4.9849 |
5.4534 |
1.0877 |
| 1.8582 |
2.1307 |
4.0949 |
4.9689 |
2.8073 |
2.7514 |
| H9 |
2.8537 |
2.7645 |
3.1768 |
4.2496 |
4.6389 |
5.0617 |
1.0874 |
1.8582 |
| 2.1333 |
4.4541 |
5.5073 |
3.5071 |
3.9723 |
| C10 |
1.5276 |
2.1941 |
2.1504 |
2.4391 |
3.0298 |
3.3312 |
1.3536 |
2.1307 |
2.1333 |
| 2.3313 |
3.3803 |
1.4748 |
2.2671 |
| C11 |
2.4080 |
3.3119 |
2.9689 |
1.5215 |
2.1602 |
2.1931 |
3.6248 |
4.0949 |
4.4541 |
2.3313 |
|
1.0887 |
1.3586 |
2.1805 |
| H12 |
3.4555 |
4.3331 |
3.9351 |
2.3068 |
2.7419 |
2.6656 |
4.6259 |
4.9689 |
5.5073 |
3.3803 |
1.0887 |
| 2.1741 |
2.6171 |
| C13 |
2.4059 |
3.2937 |
2.9728 |
2.3832 |
3.0137 |
3.2270 |
2.5272 |
2.8073 |
3.5071 |
1.4748 |
1.3586 |
2.1741 |
|
1.0885 |
| H14 |
3.4495 |
4.3025 |
3.9366 |
3.4346 |
4.0026 |
4.2293 |
2.8949 |
2.7514 |
3.9723 |
2.2671 |
2.1805 |
2.6171 |
1.0885 |
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Maximum atom distance is 5.5073Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C11 |
103.001 |
|
C1 |
C10 |
C7 |
126.913 |
|
C1 |
C10 |
C13 |
106.502 |
|
C4 |
C1 |
C10 |
104.587 |
|
C4 |
C11 |
C13 |
111.559 |
|
C7 |
C10 |
C13 |
126.585 |
|
C10 |
C13 |
C11 |
110.667 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
111.102 |
|
C1 |
C4 |
H6 |
112.720 |
|
H2 |
C1 |
H3 |
108.117 |
|
H2 |
C1 |
C4 |
113.260 |
|
H2 |
C1 |
C10 |
112.508 |
|
H3 |
C1 |
C4 |
109.384 |
|
H3 |
C1 |
C10 |
108.876 |
|
C4 |
C11 |
H12 |
123.355 |
|
H5 |
C4 |
H6 |
107.305 |
|
H5 |
C4 |
C11 |
109.955 |
|
H6 |
C4 |
C11 |
112.782 |
|
H8 |
C7 |
H9 |
117.368 |
|
H8 |
C7 |
C10 |
121.178 |
|
H9 |
C7 |
C10 |
121.453 |
|
C10 |
C13 |
H14 |
123.665 |
|
C11 |
C13 |
H14 |
125.657 |
|
H12 |
C11 |
C13 |
124.972 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.