|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C6H10 (Cyclopentene, 4-methyl-)
1A C1
1910171554
InChI=1S/C6H10/c1-6-4-2-3-5-6/h2-3,6H,4-5H2,1H3 INChIKey=FWMRUAODTCVEQK-UHFFFAOYSA-N
LSDA/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.4315 |
1.3105 |
-0.2291 |
|
2.4307 |
1.3105 |
-0.2375 |
| C2 |
1.5490 |
0.6688 |
-0.1039 |
|
1.5487 |
0.6688 |
-0.1093 |
| H3 |
2.4316 |
-1.3105 |
-0.2290 |
|
2.4308 |
-1.3105 |
-0.2374 |
| C4 |
1.5491 |
-0.6687 |
-0.1039 |
|
1.5487 |
-0.6687 |
-0.1092 |
| H5 |
-0.1930 |
1.6852 |
-0.9064 |
|
-0.1961 |
1.6852 |
-0.9057 |
| H6 |
0.0966 |
2.0322 |
0.8156 |
|
0.0994 |
2.0322 |
0.8153 |
| C7 |
0.1516 |
1.2399 |
0.0475 |
|
0.1518 |
1.2399 |
0.0470 |
| H8 |
0.0967 |
-2.0321 |
0.8156 |
|
0.0995 |
-2.0321 |
0.8153 |
| H9 |
-0.1929 |
-1.6853 |
-0.9064 |
|
-0.1960 |
-1.6853 |
-0.9057 |
| C10 |
0.1517 |
-1.2399 |
0.0475 |
|
0.1518 |
-1.2399 |
0.0470 |
| H11 |
-0.8580 |
-0.0000 |
1.5223 |
|
-0.8528 |
-0.0000 |
1.5253 |
| C12 |
-0.7178 |
-0.0000 |
0.4259 |
|
-0.7163 |
-0.0000 |
0.4284 |
| H13 |
-2.6727 |
0.8927 |
0.0401 |
|
-2.6725 |
0.8927 |
0.0494 |
| H14 |
-2.6727 |
-0.8927 |
0.0402 |
|
-2.6726 |
-0.8927 |
0.0494 |
| H15 |
-1.9832 |
-0.0000 |
-1.3443 |
|
-1.9878 |
-0.0000 |
-1.3374 |
| C16 |
-2.0976 |
-0.0000 |
-0.2496 |
|
-2.0984 |
-0.0000 |
-0.2423 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
| H1 |
|
1.0983 |
2.6210 |
2.1707 |
2.7363 |
2.6579 |
2.2977 |
4.2091 |
4.0400 |
3.4321 |
3.9505 |
3.4735 |
5.1284 |
5.5660 |
4.7383 |
4.7150 |
| C2 |
1.0983 |
| 2.1707 |
1.3375 |
2.1706 |
2.1941 |
1.5172 |
3.2015 |
3.0364 |
2.3704 |
2.9809 |
2.4221 |
4.2301 |
4.5036 |
3.8029 |
3.7103 |
| H3 |
2.6210 |
2.1707 |
|
1.0983 |
4.0400 |
4.2091 |
3.4321 |
2.6578 |
2.7363 |
2.2977 |
3.9505 |
3.4735 |
5.5660 |
5.1285 |
4.7383 |
4.7150 |
| C4 |
2.1707 |
1.3375 |
1.0983 |
| 3.0364 |
3.2016 |
2.3704 |
2.1940 |
2.1707 |
1.5172 |
2.9809 |
2.4221 |
4.5036 |
4.2302 |
3.8030 |
3.7103 |
| H5 |
2.7363 |
2.1706 |
4.0400 |
3.0364 |
| 1.7803 |
1.1077 |
4.1070 |
3.3704 |
3.0959 |
3.0300 |
2.2114 |
2.7700 |
3.7001 |
2.4973 |
2.6266 |
| H6 |
2.6579 |
2.1941 |
4.2091 |
3.2016 |
1.7803 |
|
1.1048 |
4.0643 |
4.1071 |
3.3615 |
2.3539 |
2.2237 |
3.0933 |
4.1019 |
3.6222 |
3.1747 |
| C7 |
2.2977 |
1.5172 |
3.4321 |
2.3704 |
1.1077 |
1.1048 |
| 3.3614 |
3.0960 |
2.4798 |
2.1753 |
1.5609 |
2.8456 |
3.5391 |
2.8341 |
2.5854 |
| H8 |
4.2091 |
3.2015 |
2.6578 |
2.1940 |
4.1070 |
4.0643 |
3.3614 |
| 1.7803 |
1.1048 |
2.3538 |
2.2237 |
4.1019 |
3.0934 |
3.6222 |
3.1747 |
| H9 |
4.0400 |
3.0364 |
2.7363 |
2.1707 |
3.3704 |
4.1071 |
3.0960 |
1.7803 |
|
1.1077 |
3.0300 |
2.2115 |
3.7002 |
2.7702 |
2.4974 |
2.6267 |
| C10 |
3.4321 |
2.3704 |
2.2977 |
1.5172 |
3.0959 |
3.3615 |
2.4798 |
1.1048 |
1.1077 |
| 2.1753 |
1.5609 |
3.5391 |
2.8457 |
2.8341 |
2.5855 |
| H11 |
3.9505 |
2.9809 |
3.9505 |
2.9809 |
3.0300 |
2.3539 |
2.1753 |
2.3538 |
3.0300 |
2.1753 |
|
1.1053 |
2.5073 |
2.5073 |
3.0795 |
2.1624 |
| C12 |
3.4735 |
2.4221 |
3.4735 |
2.4221 |
2.2114 |
2.2237 |
1.5609 |
2.2237 |
2.2115 |
1.5609 |
1.1053 |
| 2.1834 |
2.1834 |
2.1759 |
1.5362 |
| H13 |
5.1284 |
4.2301 |
5.5660 |
4.5036 |
2.7700 |
3.0933 |
2.8456 |
4.1019 |
3.7002 |
3.5391 |
2.5073 |
2.1834 |
| 1.7854 |
1.7858 |
1.1008 |
| H14 |
5.5660 |
4.5036 |
5.1285 |
4.2302 |
3.7001 |
4.1019 |
3.5391 |
3.0934 |
2.7702 |
2.8457 |
2.5073 |
2.1834 |
1.7854 |
| 1.7858 |
1.1008 |
| H15 |
4.7383 |
3.8029 |
4.7383 |
3.8030 |
2.4973 |
3.6222 |
2.8341 |
3.6222 |
2.4974 |
2.8341 |
3.0795 |
2.1759 |
1.7858 |
1.7858 |
|
1.1007 |
| C16 |
4.7150 |
3.7103 |
4.7150 |
3.7103 |
2.6266 |
3.1747 |
2.5854 |
3.1747 |
2.6267 |
2.5855 |
2.1624 |
1.5362 |
1.1008 |
1.1008 |
1.1007 |
|
Maximum atom distance is 5.5660Å
between atoms H1 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C10 |
112.114 |
|
C2 |
C7 |
C12 |
103.781 |
|
C4 |
C2 |
C7 |
112.114 |
|
C4 |
C10 |
C12 |
103.780 |
|
C7 |
C12 |
C10 |
105.186 |
|
C7 |
C12 |
C16 |
113.184 |
|
C10 |
C12 |
C16 |
113.185 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
125.752 |
|
H1 |
C2 |
C7 |
122.107 |
|
C2 |
C4 |
H3 |
125.753 |
|
C2 |
C7 |
H5 |
110.601 |
|
C2 |
C7 |
H6 |
112.658 |
|
H3 |
C4 |
C10 |
122.106 |
|
C4 |
C10 |
H8 |
112.652 |
|
C4 |
C10 |
H9 |
110.606 |
|
H5 |
C7 |
H6 |
107.153 |
|
H5 |
C7 |
C12 |
110.781 |
|
H6 |
C7 |
C12 |
111.925 |
|
C7 |
C12 |
H11 |
108.126 |
|
H8 |
C10 |
H9 |
107.153 |
|
H8 |
C10 |
C12 |
111.922 |
|
H9 |
C10 |
C12 |
110.785 |
|
C10 |
C12 |
H11 |
108.127 |
|
H11 |
C12 |
C16 |
108.795 |
|
C12 |
C16 |
H13 |
110.705 |
|
C12 |
C16 |
H14 |
110.705 |
|
C12 |
C16 |
H15 |
110.119 |
|
H13 |
C16 |
H14 |
108.387 |
|
H13 |
C16 |
H15 |
108.426 |
|
H14 |
C16 |
H15 |
108.426 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.