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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/CEP-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1112 |
-1.1914 |
0.0002 |
|
-0.0851 |
1.1935 |
-0.0009 |
| H2 |
0.0570 |
-1.8222 |
0.8830 |
|
0.0969 |
1.8213 |
0.8813 |
| H3 |
0.0573 |
-1.8229 |
-0.8819 |
|
0.0970 |
1.8204 |
-0.8836 |
| C4 |
-1.5601 |
-0.5782 |
-0.0002 |
|
-1.5471 |
0.6122 |
-0.0006 |
| H5 |
-2.1412 |
-0.8915 |
0.8806 |
|
-2.1211 |
0.9389 |
0.8800 |
| H6 |
-2.1405 |
-0.8912 |
-0.8816 |
|
-2.1206 |
0.9370 |
-0.8822 |
| C7 |
2.2090 |
-0.0225 |
-0.0001 |
|
2.2089 |
-0.0258 |
-0.0004 |
| H8 |
2.8047 |
0.8893 |
-0.0002 |
|
2.7846 |
-0.9504 |
0.0003 |
| H9 |
2.7546 |
-0.9647 |
-0.0002 |
|
2.7750 |
0.9042 |
-0.0014 |
| C10 |
0.8503 |
0.0194 |
0.0000 |
|
0.8497 |
-0.0380 |
-0.0000 |
| C11 |
-1.3183 |
0.9326 |
0.0000 |
|
-1.3383 |
-0.9036 |
0.0010 |
| H12 |
-2.1296 |
1.6572 |
0.0001 |
|
-2.1654 |
-1.6102 |
0.0018 |
| C13 |
0.0082 |
1.2405 |
0.0001 |
|
-0.0189 |
-1.2403 |
0.0012 |
| H14 |
0.4259 |
2.2443 |
0.0002 |
|
0.3767 |
-2.2531 |
0.0022 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
C11 |
H12 |
C13 |
H14 |
| C1 |
|
1.0979 |
1.0979 |
1.5733 |
2.2329 |
2.2329 |
2.5980 |
3.5821 |
2.8747 |
1.5461 |
2.4431 |
3.4912 |
2.4348 |
3.4774 |
| H2 |
1.0979 |
| 1.7649 |
2.2231 |
2.3871 |
2.9680 |
2.9411 |
3.9601 |
2.9652 |
2.1910 |
3.2031 |
4.2032 |
3.1877 |
4.1776 |
| H3 |
1.0979 |
1.7649 |
| 2.2232 |
2.9677 |
2.3871 |
2.9409 |
3.9600 |
2.9647 |
2.1911 |
3.2036 |
4.2037 |
3.1882 |
4.1781 |
| C4 |
1.5733 |
2.2231 |
2.2232 |
|
1.1007 |
1.1007 |
3.8098 |
4.6049 |
4.3320 |
2.4834 |
1.5301 |
2.3068 |
2.4015 |
3.4512 |
| H5 |
2.2329 |
2.3871 |
2.9677 |
1.1007 |
| 1.7622 |
4.5227 |
5.3300 |
4.9749 |
3.2487 |
2.1863 |
2.6965 |
3.1528 |
4.1471 |
| H6 |
2.2329 |
2.9680 |
2.3871 |
1.1007 |
1.7622 |
| 4.5221 |
5.3293 |
4.9744 |
3.2483 |
2.1862 |
2.6966 |
3.1525 |
4.1467 |
| C7 |
2.5980 |
2.9411 |
2.9409 |
3.8098 |
4.5227 |
4.5221 |
|
1.0891 |
1.0888 |
1.3593 |
3.6543 |
4.6524 |
2.5374 |
2.8841 |
| H8 |
3.5821 |
3.9601 |
3.9600 |
4.6049 |
5.3300 |
5.3293 |
1.0891 |
| 1.8546 |
2.1392 |
4.1232 |
4.9938 |
2.8185 |
2.7377 |
| H9 |
2.8747 |
2.9652 |
2.9647 |
4.3320 |
4.9749 |
4.9744 |
1.0888 |
1.8546 |
| 2.1436 |
4.4931 |
5.5435 |
3.5221 |
3.9649 |
| C10 |
1.5461 |
2.1910 |
2.1911 |
2.4834 |
3.2487 |
3.2483 |
1.3593 |
2.1392 |
2.1436 |
| 2.3530 |
3.4003 |
1.4832 |
2.2650 |
| C11 |
2.4431 |
3.2031 |
3.2036 |
1.5301 |
2.1863 |
2.1862 |
3.6543 |
4.1232 |
4.4931 |
2.3530 |
|
1.0878 |
1.3617 |
2.1823 |
| H12 |
3.4912 |
4.2032 |
4.2037 |
2.3068 |
2.6965 |
2.6966 |
4.6524 |
4.9938 |
5.5435 |
3.4003 |
1.0878 |
| 2.1781 |
2.6221 |
| C13 |
2.4348 |
3.1877 |
3.1882 |
2.4015 |
3.1528 |
3.1525 |
2.5374 |
2.8185 |
3.5221 |
1.4832 |
1.3617 |
2.1781 |
|
1.0873 |
| H14 |
3.4774 |
4.1776 |
4.1781 |
3.4512 |
4.1471 |
4.1467 |
2.8841 |
2.7377 |
3.9649 |
2.2650 |
2.1823 |
2.6221 |
1.0873 |
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Maximum atom distance is 5.5435Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C11 |
103.843 |
|
C1 |
C10 |
C7 |
126.684 |
|
C1 |
C10 |
C13 |
106.956 |
|
C4 |
C1 |
C10 |
105.515 |
|
C4 |
C11 |
C13 |
112.159 |
|
C7 |
C10 |
C13 |
126.360 |
|
C10 |
C13 |
C11 |
111.527 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
112.027 |
|
C1 |
C4 |
H6 |
112.024 |
|
H2 |
C1 |
H3 |
106.981 |
|
H2 |
C1 |
C4 |
111.418 |
|
H2 |
C1 |
C10 |
110.781 |
|
H3 |
C1 |
C4 |
111.425 |
|
H3 |
C1 |
C10 |
110.788 |
|
C4 |
C11 |
H12 |
122.669 |
|
H5 |
C4 |
H6 |
106.350 |
|
H5 |
C4 |
C11 |
111.365 |
|
H6 |
C4 |
C11 |
111.359 |
|
H8 |
C7 |
H9 |
116.764 |
|
H8 |
C7 |
C10 |
121.393 |
|
H9 |
C7 |
C10 |
121.843 |
|
C10 |
C13 |
H14 |
122.817 |
|
C11 |
C13 |
H14 |
125.655 |
|
H12 |
C11 |
C13 |
125.172 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.