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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
mPW1PW91/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1009 |
-1.1886 |
0.0121 |
|
0.1153 |
1.1872 |
0.0120 |
| H2 |
-0.0862 |
-1.8345 |
-0.8483 |
|
-0.0639 |
1.8354 |
-0.8483 |
| H3 |
-0.0666 |
-1.7970 |
0.9036 |
|
-0.0447 |
1.7976 |
0.9036 |
| C4 |
1.5290 |
-0.6011 |
-0.0115 |
|
1.5362 |
0.5825 |
-0.0115 |
| H5 |
2.0904 |
-0.9101 |
-0.9000 |
|
2.1013 |
0.8846 |
-0.9000 |
| H6 |
2.1264 |
-0.9234 |
0.8479 |
|
2.1375 |
0.8976 |
0.8479 |
| C7 |
-2.1666 |
-0.0183 |
-0.0081 |
|
-2.1662 |
0.0446 |
-0.0081 |
| H8 |
-2.7498 |
0.8960 |
-0.0123 |
|
-2.7605 |
-0.8625 |
-0.0123 |
| H9 |
-2.7196 |
-0.9511 |
-0.0126 |
|
-2.7078 |
0.9841 |
-0.0126 |
| C10 |
-0.8323 |
0.0097 |
0.0022 |
|
-0.8324 |
0.0004 |
0.0023 |
| C11 |
1.3068 |
0.8834 |
0.0006 |
|
1.2960 |
-0.8992 |
0.0007 |
| H12 |
2.1222 |
1.5979 |
0.0001 |
|
2.1026 |
-1.6235 |
0.0001 |
| C13 |
0.0083 |
1.2006 |
0.0064 |
|
-0.0063 |
-1.2006 |
0.0064 |
| H14 |
-0.3930 |
2.2074 |
0.0110 |
|
-0.4197 |
-2.2025 |
0.0111 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
C11 |
H12 |
C13 |
H14 |
| C1 |
|
1.0920 |
1.0923 |
1.5444 |
2.2063 |
2.2072 |
2.5517 |
3.5316 |
2.8305 |
1.5188 |
2.3974 |
3.4424 |
2.3910 |
3.4317 |
| H2 |
1.0920 |
| 1.7525 |
2.1978 |
2.3653 |
2.9330 |
2.8866 |
3.9050 |
2.9006 |
2.1636 |
3.1698 |
4.1687 |
3.1546 |
4.1436 |
| H3 |
1.0923 |
1.7525 |
| 2.1939 |
2.9482 |
2.3612 |
2.8992 |
3.9103 |
2.9315 |
2.1594 |
3.1442 |
4.1391 |
3.1299 |
4.1156 |
| C4 |
1.5444 |
2.1978 |
2.1939 |
|
1.0955 |
1.0952 |
3.7413 |
4.5331 |
4.2630 |
2.4390 |
1.5010 |
2.2776 |
2.3577 |
3.4032 |
| H5 |
2.2063 |
2.3653 |
2.9482 |
1.0955 |
| 1.7483 |
4.4399 |
5.2419 |
4.8914 |
3.1941 |
2.1545 |
2.6648 |
3.1003 |
4.0885 |
| H6 |
2.2072 |
2.9330 |
2.3612 |
1.0952 |
1.7483 |
| 4.4702 |
5.2752 |
4.9219 |
3.2156 |
2.1574 |
2.6600 |
3.1155 |
4.1049 |
| C7 |
2.5517 |
2.8866 |
2.8992 |
3.7413 |
4.4399 |
4.4702 |
|
1.0844 |
1.0845 |
1.3346 |
3.5885 |
4.5832 |
2.4932 |
2.8460 |
| H8 |
3.5316 |
3.9050 |
3.9103 |
4.5331 |
5.2419 |
5.2752 |
1.0844 |
| 1.8474 |
2.1125 |
4.0566 |
4.9223 |
2.7749 |
2.6972 |
| H9 |
2.8305 |
2.9006 |
2.9315 |
4.2630 |
4.8914 |
4.9219 |
1.0845 |
1.8474 |
| 2.1178 |
4.4246 |
5.4718 |
3.4745 |
3.9230 |
| C10 |
1.5188 |
2.1636 |
2.1594 |
2.4390 |
3.1941 |
3.2156 |
1.3346 |
2.1125 |
2.1178 |
| 2.3106 |
3.3543 |
1.4577 |
2.2412 |
| C11 |
2.3974 |
3.1698 |
3.1442 |
1.5010 |
2.1545 |
2.1574 |
3.5885 |
4.0566 |
4.4246 |
2.3106 |
|
1.0842 |
1.3367 |
2.1546 |
| H12 |
3.4424 |
4.1687 |
4.1391 |
2.2776 |
2.6648 |
2.6600 |
4.5832 |
4.9223 |
5.4718 |
3.3543 |
1.0842 |
| 2.1509 |
2.5880 |
| C13 |
2.3910 |
3.1546 |
3.1299 |
2.3577 |
3.1003 |
3.1155 |
2.4932 |
2.7749 |
3.4745 |
1.4577 |
1.3367 |
2.1509 |
|
1.0838 |
| H14 |
3.4317 |
4.1436 |
4.1156 |
3.4032 |
4.0885 |
4.1049 |
2.8460 |
2.6972 |
3.9230 |
2.2412 |
2.1546 |
2.5880 |
1.0838 |
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Maximum atom distance is 5.4718Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C11 |
103.839 |
|
C1 |
C10 |
C7 |
126.711 |
|
C1 |
C10 |
C13 |
106.873 |
|
C4 |
C1 |
C10 |
105.541 |
|
C4 |
C11 |
C13 |
112.244 |
|
C7 |
C10 |
C13 |
126.416 |
|
C10 |
C13 |
C11 |
111.485 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
112.271 |
|
C1 |
C4 |
H6 |
112.366 |
|
H2 |
C1 |
H3 |
106.701 |
|
H2 |
C1 |
C4 |
111.802 |
|
H2 |
C1 |
C10 |
110.877 |
|
H3 |
C1 |
C4 |
111.473 |
|
H3 |
C1 |
C10 |
110.520 |
|
C4 |
C11 |
H12 |
122.711 |
|
H5 |
C4 |
H6 |
105.889 |
|
H5 |
C4 |
C11 |
111.186 |
|
H6 |
C4 |
C11 |
111.439 |
|
H8 |
C7 |
H9 |
116.807 |
|
H8 |
C7 |
C10 |
121.334 |
|
H9 |
C7 |
C10 |
121.860 |
|
C10 |
C13 |
H14 |
123.053 |
|
C11 |
C13 |
H14 |
125.462 |
|
H12 |
C11 |
C13 |
125.045 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.