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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
B3LYPultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1022 |
-1.1963 |
0.0028 |
|
0.1170 |
1.1949 |
0.0028 |
| H2 |
-0.0746 |
-1.8314 |
-0.8723 |
|
-0.0518 |
1.8321 |
-0.8723 |
| H3 |
-0.0697 |
-1.8227 |
0.8852 |
|
-0.0471 |
1.8234 |
0.8852 |
| C4 |
1.5407 |
-0.6017 |
-0.0027 |
|
1.5480 |
0.5825 |
-0.0027 |
| H5 |
2.1172 |
-0.9177 |
-0.8832 |
|
2.1284 |
0.8914 |
-0.8832 |
| H6 |
2.1254 |
-0.9207 |
0.8712 |
|
2.1366 |
0.8942 |
0.8712 |
| C7 |
-2.1779 |
-0.0196 |
-0.0019 |
|
-2.1775 |
0.0466 |
-0.0019 |
| H8 |
-2.7644 |
0.8955 |
-0.0027 |
|
-2.7753 |
-0.8611 |
-0.0027 |
| H9 |
-2.7328 |
-0.9540 |
-0.0033 |
|
-2.7208 |
0.9879 |
-0.0033 |
| C10 |
-0.8379 |
0.0097 |
0.0007 |
|
-0.8379 |
0.0007 |
0.0007 |
| C11 |
1.3118 |
0.8908 |
0.0002 |
|
1.3006 |
-0.9070 |
0.0002 |
| H12 |
2.1278 |
1.6080 |
-0.0000 |
|
2.1077 |
-1.6343 |
-0.0000 |
| C13 |
0.0064 |
1.2055 |
0.0014 |
|
-0.0086 |
-1.2055 |
0.0014 |
| H14 |
-0.4006 |
2.2126 |
0.0027 |
|
-0.4280 |
-2.2074 |
0.0027 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
C11 |
H12 |
C13 |
H14 |
| C1 |
|
1.0956 |
1.0957 |
1.5566 |
2.2187 |
2.2189 |
2.5659 |
3.5487 |
2.8454 |
1.5291 |
2.4123 |
3.4593 |
2.4037 |
3.4457 |
| H2 |
1.0956 |
| 1.7575 |
2.2085 |
2.3746 |
2.9511 |
2.9093 |
3.9277 |
2.9311 |
2.1758 |
3.1770 |
4.1761 |
3.1611 |
4.1503 |
| H3 |
1.0957 |
1.7575 |
| 2.2074 |
2.9544 |
2.3733 |
2.9125 |
3.9291 |
2.9387 |
2.1748 |
3.1710 |
4.1692 |
3.1555 |
4.1439 |
| C4 |
1.5566 |
2.2085 |
2.2074 |
|
1.0988 |
1.0987 |
3.7639 |
4.5580 |
4.2880 |
2.4559 |
1.5099 |
2.2863 |
2.3707 |
3.4189 |
| H5 |
2.2187 |
2.3746 |
2.9544 |
1.0988 |
| 1.7543 |
4.4756 |
5.2814 |
4.9293 |
3.2208 |
2.1679 |
2.6757 |
3.1219 |
4.1137 |
| H6 |
2.2189 |
2.9511 |
2.3733 |
1.0987 |
1.7543 |
| 4.4825 |
5.2889 |
4.9364 |
3.2255 |
2.1684 |
2.6745 |
3.1253 |
4.1173 |
| C7 |
2.5659 |
2.9093 |
2.9125 |
3.7639 |
4.4756 |
4.4825 |
|
1.0869 |
1.0868 |
1.3404 |
3.6065 |
4.6030 |
2.5044 |
2.8533 |
| H8 |
3.5487 |
3.9277 |
3.9291 |
4.5580 |
5.2814 |
5.2889 |
1.0869 |
| 1.8498 |
2.1205 |
4.0762 |
4.9438 |
2.7881 |
2.7060 |
| H9 |
2.8454 |
2.9311 |
2.9387 |
4.2880 |
4.9293 |
4.9364 |
1.0868 |
1.8498 |
| 2.1259 |
4.4455 |
5.4945 |
3.4881 |
3.9328 |
| C10 |
1.5291 |
2.1758 |
2.1748 |
2.4559 |
3.2208 |
3.2255 |
1.3404 |
2.1205 |
2.1259 |
| 2.3232 |
3.3689 |
1.4638 |
2.2459 |
| C11 |
2.4123 |
3.1770 |
3.1710 |
1.5099 |
2.1679 |
2.1684 |
3.6065 |
4.0762 |
4.4455 |
2.3232 |
|
1.0863 |
1.3428 |
2.1632 |
| H12 |
3.4593 |
4.1761 |
4.1692 |
2.2863 |
2.6757 |
2.6745 |
4.6030 |
4.9438 |
5.4945 |
3.3689 |
1.0863 |
| 2.1592 |
2.5996 |
| C13 |
2.4037 |
3.1611 |
3.1555 |
2.3707 |
3.1219 |
3.1253 |
2.5044 |
2.7881 |
3.4881 |
1.4638 |
1.3428 |
2.1592 |
|
1.0862 |
| H14 |
3.4457 |
4.1503 |
4.1439 |
3.4189 |
4.1137 |
4.1173 |
2.8533 |
2.7060 |
3.9328 |
2.2459 |
2.1632 |
2.5996 |
1.0862 |
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Maximum atom distance is 5.4945Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C11 |
103.738 |
|
C1 |
C10 |
C7 |
126.687 |
|
C1 |
C10 |
C13 |
106.843 |
|
C4 |
C1 |
C10 |
105.478 |
|
C4 |
C11 |
C13 |
112.274 |
|
C7 |
C10 |
C13 |
126.471 |
|
C10 |
C13 |
C11 |
111.666 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
112.198 |
|
C1 |
C4 |
H6 |
112.214 |
|
H2 |
C1 |
H3 |
106.652 |
|
H2 |
C1 |
C4 |
111.576 |
|
H2 |
C1 |
C10 |
110.908 |
|
H3 |
C1 |
C4 |
111.484 |
|
H3 |
C1 |
C10 |
110.824 |
|
C4 |
C11 |
H12 |
122.592 |
|
H5 |
C4 |
H6 |
105.938 |
|
H5 |
C4 |
C11 |
111.429 |
|
H6 |
C4 |
C11 |
111.476 |
|
H8 |
C7 |
H9 |
116.640 |
|
H8 |
C7 |
C10 |
121.407 |
|
H9 |
C7 |
C10 |
121.953 |
|
C10 |
C13 |
H14 |
122.775 |
|
C11 |
C13 |
H14 |
125.559 |
|
H12 |
C11 |
C13 |
125.134 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.