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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
HF/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0976 |
-1.1934 |
0.0382 |
|
0.0827 |
-1.1945 |
0.0385 |
| H2 |
-0.1057 |
-1.8672 |
-0.7832 |
|
-0.1289 |
-1.8659 |
-0.7826 |
| H3 |
-0.0445 |
-1.7521 |
0.9543 |
|
-0.0662 |
-1.7512 |
0.9548 |
| C4 |
1.5244 |
-0.6038 |
-0.0363 |
|
1.5167 |
-0.6227 |
-0.0362 |
| H5 |
2.0382 |
-0.8937 |
-0.9470 |
|
2.0268 |
-0.9193 |
-0.9468 |
| H6 |
2.1477 |
-0.9322 |
0.7879 |
|
2.1359 |
-0.9587 |
0.7881 |
| C7 |
-2.1547 |
-0.0147 |
-0.0260 |
|
-2.1547 |
0.0121 |
-0.0259 |
| H8 |
-2.7275 |
0.8937 |
-0.0400 |
|
-2.7162 |
0.9276 |
-0.0402 |
| H9 |
-2.7038 |
-0.9377 |
-0.0404 |
|
-2.7153 |
-0.9040 |
-0.0400 |
| C10 |
-0.8354 |
0.0070 |
0.0075 |
|
-0.8352 |
0.0174 |
0.0075 |
| C11 |
1.2972 |
0.8846 |
0.0011 |
|
1.3081 |
0.8683 |
0.0008 |
| H12 |
2.1048 |
1.5915 |
-0.0005 |
|
2.1245 |
1.5652 |
-0.0010 |
| C13 |
0.0160 |
1.2032 |
0.0209 |
|
0.0309 |
1.2029 |
0.0206 |
| H14 |
-0.3787 |
2.2004 |
0.0370 |
|
-0.3513 |
2.2050 |
0.0364 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
C11 |
H12 |
C13 |
H14 |
| C1 |
|
1.0816 |
1.0824 |
1.5457 |
2.1969 |
2.1984 |
2.5429 |
3.5133 |
2.8141 |
1.5206 |
2.3997 |
3.4332 |
2.3981 |
3.4271 |
| H2 |
1.0816 |
| 1.7424 |
2.1934 |
2.3601 |
2.9017 |
2.8642 |
3.8793 |
2.8576 |
2.1610 |
3.1867 |
4.1787 |
3.1762 |
4.1584 |
| H3 |
1.0824 |
1.7424 |
| 2.1821 |
2.9477 |
2.3463 |
2.9039 |
3.8972 |
2.9538 |
2.1487 |
3.1082 |
4.0879 |
3.0998 |
4.0713 |
| C4 |
1.5457 |
2.1934 |
2.1821 |
|
1.0851 |
1.0843 |
3.7260 |
4.5079 |
4.2414 |
2.4379 |
1.5060 |
2.2710 |
2.3545 |
3.3897 |
| H5 |
2.1969 |
2.3601 |
2.9477 |
1.0851 |
| 1.7387 |
4.3819 |
5.1700 |
4.8281 |
3.1590 |
2.1471 |
2.6602 |
3.0697 |
4.0476 |
| H6 |
2.1984 |
2.9017 |
2.3463 |
1.0843 |
1.7387 |
| 4.4738 |
5.2713 |
4.9217 |
3.2233 |
2.1548 |
2.6444 |
3.1133 |
4.0939 |
| C7 |
2.5429 |
2.8642 |
2.9039 |
3.7260 |
4.3819 |
4.4738 |
|
1.0740 |
1.0741 |
1.3199 |
3.5672 |
4.5524 |
2.4894 |
2.8399 |
| H8 |
3.5133 |
3.8793 |
3.8972 |
4.5079 |
5.1700 |
5.2713 |
1.0740 |
| 1.8316 |
2.0901 |
4.0249 |
4.8826 |
2.7615 |
2.6889 |
| H9 |
2.8141 |
2.8576 |
2.9538 |
4.2414 |
4.8281 |
4.9217 |
1.0741 |
1.8316 |
| 2.0943 |
4.3966 |
5.4334 |
3.4619 |
3.9064 |
| C10 |
1.5206 |
2.1610 |
2.1487 |
2.4379 |
3.1590 |
3.2233 |
1.3199 |
2.0901 |
2.0943 |
| 2.3061 |
3.3400 |
1.4683 |
2.2406 |
| C11 |
2.3997 |
3.1867 |
3.1082 |
1.5060 |
2.1471 |
2.1548 |
3.5672 |
4.0249 |
4.3966 |
2.3061 |
|
1.0734 |
1.3204 |
2.1310 |
| H12 |
3.4332 |
4.1787 |
4.0879 |
2.2710 |
2.6602 |
2.6444 |
4.5524 |
4.8826 |
5.4334 |
3.3400 |
1.0734 |
| 2.1248 |
2.5574 |
| C13 |
2.3981 |
3.1762 |
3.0998 |
2.3545 |
3.0697 |
3.1133 |
2.4894 |
2.7615 |
3.4619 |
1.4683 |
1.3204 |
2.1248 |
|
1.0726 |
| H14 |
3.4271 |
4.1584 |
4.0713 |
3.3897 |
4.0476 |
4.0939 |
2.8399 |
2.6889 |
3.9064 |
2.2406 |
2.1310 |
2.5574 |
1.0726 |
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Maximum atom distance is 5.4334Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C11 |
103.683 |
|
C1 |
C10 |
C7 |
126.924 |
|
C1 |
C10 |
C13 |
106.691 |
|
C4 |
C1 |
C10 |
105.320 |
|
C4 |
C11 |
C13 |
112.660 |
|
C7 |
C10 |
C13 |
126.384 |
|
C10 |
C13 |
C11 |
111.461 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
112.062 |
|
C1 |
C4 |
H6 |
112.235 |
|
H2 |
C1 |
H3 |
107.251 |
|
H2 |
C1 |
C4 |
111.991 |
|
H2 |
C1 |
C10 |
111.169 |
|
H3 |
C1 |
C4 |
111.029 |
|
H3 |
C1 |
C10 |
110.127 |
|
C4 |
C11 |
H12 |
122.503 |
|
H5 |
C4 |
H6 |
106.547 |
|
H5 |
C4 |
C11 |
110.878 |
|
H6 |
C4 |
C11 |
111.546 |
|
H8 |
C7 |
H9 |
117.003 |
|
H8 |
C7 |
C10 |
121.298 |
|
H9 |
C7 |
C10 |
121.699 |
|
C10 |
C13 |
H14 |
122.973 |
|
C11 |
C13 |
H14 |
125.564 |
|
H12 |
C11 |
C13 |
124.834 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.