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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
PBEPBE/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1045 |
-1.1963 |
0.0006 |
|
0.1192 |
1.1949 |
0.0006 |
| H2 |
-0.0753 |
-1.8308 |
-0.8837 |
|
-0.0527 |
1.8316 |
-0.8837 |
| H3 |
-0.0744 |
-1.8290 |
0.8863 |
|
-0.0519 |
1.8297 |
0.8864 |
| C4 |
1.5445 |
-0.6034 |
-0.0005 |
|
1.5518 |
0.5843 |
-0.0005 |
| H5 |
2.1295 |
-0.9221 |
-0.8839 |
|
2.1407 |
0.8959 |
-0.8839 |
| H6 |
2.1311 |
-0.9227 |
0.8815 |
|
2.1423 |
0.8964 |
0.8816 |
| C7 |
-2.1904 |
-0.0208 |
-0.0003 |
|
-2.1899 |
0.0477 |
-0.0004 |
| H8 |
-2.7778 |
0.9024 |
-0.0005 |
|
-2.7887 |
-0.8681 |
-0.0006 |
| H9 |
-2.7461 |
-0.9633 |
-0.0005 |
|
-2.7340 |
0.9970 |
-0.0006 |
| C10 |
-0.8370 |
0.0100 |
0.0001 |
|
-0.8371 |
0.0003 |
0.0001 |
| C11 |
1.3212 |
0.8906 |
0.0000 |
|
1.3101 |
-0.9068 |
0.0000 |
| H12 |
2.1429 |
1.6128 |
-0.0001 |
|
2.1229 |
-1.6391 |
-0.0001 |
| C13 |
0.0033 |
1.2082 |
0.0003 |
|
-0.0115 |
-1.2081 |
0.0002 |
| H14 |
-0.4066 |
2.2223 |
0.0004 |
|
-0.4339 |
-2.2171 |
0.0004 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
C11 |
H12 |
C13 |
H14 |
| C1 |
|
1.1031 |
1.1031 |
1.5573 |
2.2267 |
2.2267 |
2.5784 |
3.5654 |
2.8600 |
1.5302 |
2.4156 |
3.4708 |
2.4066 |
3.4565 |
| H2 |
1.1031 |
| 1.7701 |
2.2159 |
2.3846 |
2.9680 |
2.9206 |
3.9438 |
2.9437 |
2.1794 |
3.1839 |
4.1904 |
3.1659 |
4.1616 |
| H3 |
1.1031 |
1.7701 |
| 2.2157 |
2.9687 |
2.3844 |
2.9212 |
3.9441 |
2.9452 |
2.1792 |
3.1826 |
4.1890 |
3.1647 |
4.1603 |
| C4 |
1.5573 |
2.2159 |
2.2157 |
|
1.1064 |
1.1064 |
3.7800 |
4.5771 |
4.3057 |
2.4593 |
1.5106 |
2.2956 |
2.3784 |
3.4338 |
| H5 |
2.2267 |
2.3846 |
2.9687 |
1.1064 |
| 1.7655 |
4.5004 |
5.3095 |
4.9551 |
3.2327 |
2.1727 |
2.6847 |
3.1369 |
4.1353 |
| H6 |
2.2267 |
2.9680 |
2.3844 |
1.1064 |
1.7655 |
| 4.5018 |
5.3110 |
4.9565 |
3.2337 |
2.1729 |
2.6845 |
3.1377 |
4.1361 |
| C7 |
2.5784 |
2.9206 |
2.9212 |
3.7800 |
4.5004 |
4.5018 |
|
1.0942 |
1.0942 |
1.3537 |
3.6278 |
4.6310 |
2.5145 |
2.8658 |
| H8 |
3.5654 |
3.9438 |
3.9441 |
4.5771 |
5.3095 |
5.3110 |
1.0942 |
| 1.8660 |
2.1361 |
4.0990 |
4.9718 |
2.7979 |
2.7138 |
| H9 |
2.8600 |
2.9437 |
2.9452 |
4.3057 |
4.9551 |
4.9565 |
1.0942 |
1.8660 |
| 2.1429 |
4.4698 |
5.5262 |
3.5035 |
3.9524 |
| C10 |
1.5302 |
2.1794 |
2.1792 |
2.4593 |
3.2327 |
3.2337 |
1.3537 |
2.1361 |
2.1429 |
| 2.3309 |
3.3836 |
1.4635 |
2.2537 |
| C11 |
2.4156 |
3.1839 |
3.1826 |
1.5106 |
2.1727 |
2.1729 |
3.6278 |
4.0990 |
4.4698 |
2.3309 |
|
1.0940 |
1.3555 |
2.1814 |
| H12 |
3.4708 |
4.1904 |
4.1890 |
2.2956 |
2.6847 |
2.6845 |
4.6310 |
4.9718 |
5.5262 |
3.3836 |
1.0940 |
| 2.1775 |
2.6213 |
| C13 |
2.4066 |
3.1659 |
3.1647 |
2.3784 |
3.1369 |
3.1377 |
2.5145 |
2.7979 |
3.5035 |
1.4635 |
1.3555 |
2.1775 |
|
1.0938 |
| H14 |
3.4565 |
4.1616 |
4.1603 |
3.4338 |
4.1353 |
4.1361 |
2.8658 |
2.7138 |
3.9524 |
2.2537 |
2.1814 |
2.6213 |
1.0938 |
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Maximum atom distance is 5.5262Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C11 |
103.874 |
|
C1 |
C10 |
C7 |
126.668 |
|
C1 |
C10 |
C13 |
106.984 |
|
C4 |
C1 |
C10 |
105.593 |
|
C4 |
C11 |
C13 |
112.052 |
|
C7 |
C10 |
C13 |
126.348 |
|
C10 |
C13 |
C11 |
111.496 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
112.318 |
|
C1 |
C4 |
H6 |
112.323 |
|
H2 |
C1 |
H3 |
106.698 |
|
H2 |
C1 |
C4 |
111.660 |
|
H2 |
C1 |
C10 |
110.667 |
|
H3 |
C1 |
C4 |
111.644 |
|
H3 |
C1 |
C10 |
110.650 |
|
C4 |
C11 |
H12 |
122.807 |
|
H5 |
C4 |
H6 |
105.847 |
|
H5 |
C4 |
C11 |
111.309 |
|
H6 |
C4 |
C11 |
111.321 |
|
H8 |
C7 |
H9 |
117.005 |
|
H8 |
C7 |
C10 |
121.170 |
|
H9 |
C7 |
C10 |
121.825 |
|
C10 |
C13 |
H14 |
122.946 |
|
C11 |
C13 |
H14 |
125.558 |
|
H12 |
C11 |
C13 |
125.140 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.