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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 C6H10 (Cyclopentene, 1-methyl-)
1A C1
1910171554
InChI=1S/C6H10/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3 INChIKey=ATQUFXWBVZUTKO-UHFFFAOYSA-N
HF/SDD
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7589 |
0.0773 |
0.0019 |
|
0.7587 |
0.0789 |
0.0022 |
| H2 |
-0.3413 |
2.1704 |
-0.0626 |
|
0.3365 |
2.1711 |
-0.0637 |
| C3 |
0.0194 |
1.1603 |
-0.0164 |
|
-0.0220 |
1.1603 |
-0.0171 |
| H4 |
-2.6537 |
-0.4631 |
0.8525 |
|
2.6544 |
-0.4567 |
0.8538 |
| H5 |
-2.6094 |
-0.5376 |
-0.8939 |
|
2.6109 |
-0.5323 |
-0.8926 |
| H6 |
-2.6923 |
1.0208 |
-0.0869 |
|
2.6901 |
1.0267 |
-0.0864 |
| C7 |
-2.2616 |
0.0283 |
-0.0340 |
|
2.2616 |
0.0333 |
-0.0331 |
| H8 |
-0.0556 |
-1.6483 |
1.0863 |
|
0.0589 |
-1.6475 |
1.0873 |
| H9 |
-0.2388 |
-1.9414 |
-0.6216 |
|
0.2434 |
-1.9413 |
-0.6204 |
| C10 |
0.0685 |
-1.1960 |
0.1051 |
|
-0.0659 |
-1.1961 |
0.1058 |
| H11 |
1.8269 |
-0.9451 |
-1.1457 |
|
-1.8243 |
-0.9499 |
-1.1458 |
| H12 |
2.2308 |
-1.2015 |
0.5322 |
|
-2.2283 |
-1.2061 |
0.5321 |
| C13 |
1.5261 |
-0.7153 |
-0.1304 |
|
-1.5244 |
-0.7188 |
-0.1306 |
| H14 |
1.9024 |
1.1136 |
1.0376 |
|
-1.9052 |
1.1100 |
1.0363 |
| H15 |
2.0848 |
1.3449 |
-0.6796 |
|
-2.0875 |
1.3399 |
-0.6812 |
| C16 |
1.4976 |
0.8267 |
0.0707 |
|
-1.4995 |
0.8234 |
0.0696 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
H4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
C13 |
H14 |
H15 |
C16 |
| C1 |
| 2.1353 |
1.3339 |
2.1461 |
2.1459 |
2.1532 |
1.5039 |
2.1559 |
2.1759 |
1.5220 |
3.0081 |
3.2946 |
2.4222 |
3.0379 |
3.1872 |
2.3787 |
| H2 |
2.1353 |
|
1.0735 |
3.6221 |
3.6288 |
2.6171 |
2.8770 |
3.9979 |
4.1509 |
3.3953 |
3.9472 |
4.2824 |
3.4378 |
2.7131 |
2.6359 |
2.2814 |
| C3 |
1.3339 |
1.0735 |
| 3.2459 |
3.2502 |
2.7162 |
2.5466 |
3.0182 |
3.1708 |
2.3600 |
2.9959 |
3.2816 |
2.4085 |
2.1584 |
2.1771 |
1.5179 |
| H4 |
2.1461 |
3.6221 |
3.2459 |
| 1.7485 |
1.7567 |
1.0867 |
2.8652 |
3.1922 |
2.9165 |
4.9295 |
4.9503 |
4.3012 |
4.8247 |
5.2981 |
4.4168 |
| H5 |
2.1459 |
3.6288 |
3.2502 |
1.7485 |
| 1.7569 |
1.0866 |
3.4171 |
2.7685 |
2.9330 |
4.4620 |
5.0894 |
4.2091 |
5.1781 |
5.0621 |
4.4339 |
| H6 |
2.1532 |
2.6171 |
2.7162 |
1.7567 |
1.7569 |
|
1.0832 |
3.9310 |
3.8834 |
3.5458 |
5.0407 |
5.4368 |
4.5619 |
4.7312 |
4.8246 |
4.1974 |
| C7 |
1.5039 |
2.8770 |
2.5466 |
1.0867 |
1.0866 |
1.0832 |
| 2.9887 |
2.8839 |
2.6358 |
4.3473 |
4.6920 |
3.8612 |
4.4345 |
4.5871 |
3.8445 |
| H8 |
2.1559 |
3.9979 |
3.0182 |
2.8652 |
3.4171 |
3.9310 |
2.9887 |
| 1.7426 |
1.0875 |
3.0033 |
2.3947 |
2.2029 |
3.3859 |
4.0815 |
3.0934 |
| H9 |
2.1759 |
4.1509 |
3.1708 |
3.1922 |
2.7685 |
3.8834 |
2.8839 |
1.7426 |
|
1.0855 |
2.3525 |
2.8245 |
2.2044 |
4.0830 |
4.0252 |
3.3402 |
| C10 |
1.5220 |
3.3953 |
2.3600 |
2.9165 |
2.9330 |
3.5458 |
2.6358 |
1.0875 |
1.0855 |
| 2.1724 |
2.2041 |
1.5528 |
3.0931 |
3.3373 |
2.4768 |
| H11 |
3.0081 |
3.9472 |
2.9959 |
4.9295 |
4.4620 |
5.0407 |
4.3473 |
3.0033 |
2.3525 |
2.1724 |
| 1.7448 |
1.0835 |
3.0018 |
2.3512 |
2.1742 |
| H12 |
3.2946 |
4.2824 |
3.2816 |
4.9503 |
5.0894 |
5.4368 |
4.6920 |
2.3947 |
2.8245 |
2.2041 |
1.7448 |
|
1.0826 |
2.3923 |
2.8238 |
2.2054 |
| C13 |
2.4222 |
3.4378 |
2.4085 |
4.3012 |
4.2091 |
4.5619 |
3.8612 |
2.2029 |
2.2044 |
1.5528 |
1.0835 |
1.0826 |
| 2.2025 |
2.2041 |
1.5553 |
| H14 |
3.0379 |
2.7131 |
2.1584 |
4.8247 |
5.1781 |
4.7312 |
4.4345 |
3.3859 |
4.0830 |
3.0931 |
3.0018 |
2.3923 |
2.2025 |
| 1.7423 |
1.0868 |
| H15 |
3.1872 |
2.6359 |
2.1771 |
5.2981 |
5.0621 |
4.8246 |
4.5871 |
4.0815 |
4.0252 |
3.3373 |
2.3512 |
2.8238 |
2.2041 |
1.7423 |
|
1.0846 |
| C16 |
2.3787 |
2.2814 |
1.5179 |
4.4168 |
4.4339 |
4.1974 |
3.8445 |
3.0934 |
3.3402 |
2.4768 |
2.1742 |
2.2054 |
1.5553 |
1.0868 |
1.0846 |
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Maximum atom distance is 5.4368Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C16 |
112.892 |
|
C1 |
C10 |
C13 |
103.949 |
|
C3 |
C1 |
C7 |
127.528 |
|
C3 |
C1 |
C10 |
111.284 |
|
C3 |
C16 |
C13 |
103.200 |
|
C7 |
C1 |
C10 |
121.170 |
|
C10 |
C13 |
C16 |
105.671 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H2 |
124.645 |
|
C1 |
C7 |
H4 |
110.836 |
|
C1 |
C7 |
H5 |
110.834 |
|
C1 |
C7 |
H6 |
111.630 |
|
C1 |
C10 |
H8 |
110.305 |
|
C1 |
C10 |
H9 |
112.040 |
|
H2 |
C3 |
C16 |
122.447 |
|
C3 |
C16 |
H14 |
110.836 |
|
C3 |
C16 |
H15 |
112.490 |
|
H4 |
C7 |
H5 |
107.133 |
|
H4 |
C7 |
H6 |
108.103 |
|
H5 |
C7 |
H6 |
108.137 |
|
H8 |
C10 |
H9 |
106.627 |
|
H8 |
C10 |
C13 |
111.884 |
|
H9 |
C10 |
C13 |
112.134 |
|
C10 |
C13 |
H11 |
109.698 |
|
C10 |
C13 |
H12 |
112.282 |
|
H11 |
C13 |
H12 |
107.311 |
|
H11 |
C13 |
C16 |
109.667 |
|
H12 |
C13 |
C16 |
112.208 |
|
C13 |
C16 |
H14 |
111.716 |
|
C13 |
C16 |
H15 |
111.985 |
|
H14 |
C16 |
H15 |
106.720 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.