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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
BLYP/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1036 |
-1.2040 |
0.0002 |
|
0.1183 |
1.2027 |
0.0002 |
| H2 |
-0.0754 |
-1.8422 |
-0.8888 |
|
-0.0528 |
1.8429 |
-0.8888 |
| H3 |
-0.0751 |
-1.8415 |
0.8896 |
|
-0.0525 |
1.8423 |
0.8896 |
| C4 |
1.5518 |
-0.6058 |
-0.0002 |
|
1.5591 |
0.5867 |
-0.0002 |
| H5 |
2.1421 |
-0.9261 |
-0.8871 |
|
2.1533 |
0.8998 |
-0.8871 |
| H6 |
2.1427 |
-0.9264 |
0.8863 |
|
2.1539 |
0.9000 |
0.8863 |
| C7 |
-2.1973 |
-0.0200 |
-0.0001 |
|
-2.1969 |
0.0469 |
-0.0001 |
| H8 |
-2.7865 |
0.9083 |
-0.0002 |
|
-2.7975 |
-0.8741 |
-0.0002 |
| H9 |
-2.7536 |
-0.9683 |
-0.0002 |
|
-2.7416 |
1.0020 |
-0.0002 |
| C10 |
-0.8428 |
0.0107 |
0.0000 |
|
-0.8428 |
-0.0004 |
0.0000 |
| C11 |
1.3245 |
0.8963 |
0.0000 |
|
1.3134 |
-0.9125 |
0.0000 |
| H12 |
2.1487 |
1.6237 |
0.0001 |
|
2.1286 |
-1.6499 |
0.0001 |
| C13 |
0.0042 |
1.2128 |
0.0001 |
|
-0.0107 |
-1.2128 |
0.0001 |
| H14 |
-0.4063 |
2.2322 |
0.0001 |
|
-0.4337 |
-2.2270 |
0.0001 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
C11 |
H12 |
C13 |
H14 |
| C1 |
|
1.1088 |
1.1088 |
1.5669 |
2.2406 |
2.2406 |
2.5877 |
3.5798 |
2.8669 |
1.5399 |
2.4294 |
3.4898 |
2.4189 |
3.4739 |
| H2 |
1.1088 |
| 1.7784 |
2.2284 |
2.3993 |
2.9849 |
2.9347 |
3.9630 |
2.9540 |
2.1936 |
3.2014 |
4.2129 |
3.1827 |
4.1833 |
| H3 |
1.1088 |
1.7784 |
| 2.2284 |
2.9851 |
2.3992 |
2.9349 |
3.9630 |
2.9544 |
2.1935 |
3.2009 |
4.2124 |
3.1823 |
4.1828 |
| C4 |
1.5669 |
2.2284 |
2.2284 |
|
1.1126 |
1.1126 |
3.7946 |
4.5949 |
4.3206 |
2.4726 |
1.5192 |
2.3080 |
2.3880 |
3.4479 |
| H5 |
2.2406 |
2.3993 |
2.9851 |
1.1126 |
| 1.7735 |
4.5209 |
5.3333 |
4.9756 |
3.2518 |
2.1856 |
2.6998 |
3.1517 |
4.1541 |
| H6 |
2.2406 |
2.9849 |
2.3992 |
1.1126 |
1.7735 |
| 4.5214 |
5.3338 |
4.9761 |
3.2522 |
2.1856 |
2.6997 |
3.1519 |
4.1544 |
| C7 |
2.5877 |
2.9347 |
2.9349 |
3.7946 |
4.5209 |
4.5214 |
|
1.0995 |
1.0994 |
1.3549 |
3.6391 |
4.6465 |
2.5232 |
2.8775 |
| H8 |
3.5798 |
3.9630 |
3.9630 |
4.5949 |
5.3333 |
5.3338 |
1.0995 |
| 1.8769 |
2.1410 |
4.1111 |
4.9868 |
2.8073 |
2.7236 |
| H9 |
2.8669 |
2.9540 |
2.9544 |
4.3206 |
4.9756 |
4.9761 |
1.0994 |
1.8769 |
| 2.1471 |
4.4842 |
5.5454 |
3.5161 |
3.9690 |
| C10 |
1.5399 |
2.1936 |
2.1935 |
2.4726 |
3.2518 |
3.2522 |
1.3549 |
2.1410 |
2.1471 |
| 2.3412 |
3.3986 |
1.4705 |
2.2640 |
| C11 |
2.4294 |
3.2014 |
3.2009 |
1.5192 |
2.1856 |
2.1856 |
3.6391 |
4.1111 |
4.4842 |
2.3412 |
|
1.0993 |
1.3577 |
2.1864 |
| H12 |
3.4898 |
4.2129 |
4.2124 |
2.3080 |
2.6998 |
2.6997 |
4.6465 |
4.9868 |
5.5454 |
3.3986 |
1.0993 |
| 2.1835 |
2.6264 |
| C13 |
2.4189 |
3.1827 |
3.1823 |
2.3880 |
3.1517 |
3.1519 |
2.5232 |
2.8073 |
3.5161 |
1.4705 |
1.3577 |
2.1835 |
|
1.0989 |
| H14 |
3.4739 |
4.1833 |
4.1828 |
3.4479 |
4.1541 |
4.1544 |
2.8775 |
2.7236 |
3.9690 |
2.2640 |
2.1864 |
2.6264 |
1.0989 |
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Maximum atom distance is 5.5454Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C11 |
103.841 |
|
C1 |
C10 |
C7 |
126.622 |
|
C1 |
C10 |
C13 |
106.913 |
|
C4 |
C1 |
C10 |
105.474 |
|
C4 |
C11 |
C13 |
112.087 |
|
C7 |
C10 |
C13 |
126.465 |
|
C10 |
C13 |
C11 |
111.684 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
112.375 |
|
C1 |
C4 |
H6 |
112.377 |
|
H2 |
C1 |
H3 |
106.631 |
|
H2 |
C1 |
C4 |
111.637 |
|
H2 |
C1 |
C10 |
110.777 |
|
H3 |
C1 |
C4 |
111.631 |
|
H3 |
C1 |
C10 |
110.770 |
|
C4 |
C11 |
H12 |
122.827 |
|
H5 |
C4 |
H6 |
105.690 |
|
H5 |
C4 |
C11 |
111.356 |
|
H6 |
C4 |
C11 |
111.361 |
|
H8 |
C7 |
H9 |
117.201 |
|
H8 |
C7 |
C10 |
121.105 |
|
H9 |
C7 |
C10 |
121.695 |
|
C10 |
C13 |
H14 |
122.897 |
|
C11 |
C13 |
H14 |
125.419 |
|
H12 |
C11 |
C13 |
125.086 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.