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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 C4H8 (methylcyclopropane)
1A' CS
1910171554
InChI=1S/C4H8/c1-4-2-3-4/h4H,2-3H2,1H3 INChIKey=VNXBKJFUJUWOCW-UHFFFAOYSA-N
PBEPBEultrafine/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3468 |
0.4042 |
0.0000 |
|
0.1652 |
0.3049 |
0.4042 |
| C2 |
-0.8802 |
1.2843 |
0.0000 |
|
-0.4194 |
-0.7738 |
1.2843 |
| H3 |
1.2961 |
0.9448 |
0.0000 |
|
0.6176 |
1.1395 |
0.9448 |
| C4 |
0.3468 |
-0.9017 |
0.7562 |
|
0.8301 |
-0.0555 |
-0.9017 |
| C5 |
0.3468 |
-0.9017 |
-0.7562 |
|
-0.4996 |
0.6652 |
-0.9017 |
| H6 |
1.2564 |
-1.2082 |
1.2714 |
|
1.7165 |
0.4987 |
-1.2082 |
| H7 |
1.2564 |
-1.2082 |
-1.2714 |
|
-0.5191 |
1.7105 |
-1.2082 |
| H8 |
-0.5749 |
-1.1893 |
1.2631 |
|
0.8365 |
-1.1074 |
-1.1893 |
| H9 |
-0.5749 |
-1.1893 |
-1.2631 |
|
-1.3845 |
0.0965 |
-1.1893 |
| H10 |
-1.7973 |
0.6762 |
0.0000 |
|
-0.8565 |
-1.5801 |
0.6762 |
| H11 |
-0.9112 |
1.9319 |
0.8892 |
|
0.3475 |
-1.2248 |
1.9319 |
| H12 |
-0.9112 |
1.9319 |
-0.8892 |
|
-1.2160 |
-0.3774 |
1.9319 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5099 |
1.0925 |
1.5091 |
1.5091 |
2.2459 |
2.2459 |
2.2325 |
2.2325 |
2.1612 |
2.1696 |
2.1696 |
| C2 |
1.5099 |
| 2.2026 |
2.6184 |
2.6184 |
3.5206 |
3.5206 |
2.7942 |
2.7942 |
1.1004 |
1.1005 |
1.1005 |
| H3 |
1.0925 |
2.2026 |
| 2.2097 |
2.2097 |
2.5007 |
2.5007 |
3.1065 |
3.1065 |
3.1050 |
2.5763 |
2.5763 |
| C4 |
1.5091 |
2.6184 |
2.2097 |
|
1.5124 |
1.0895 |
2.2434 |
1.0905 |
2.2383 |
2.7674 |
3.1032 |
3.5099 |
| C5 |
1.5091 |
2.6184 |
2.2097 |
1.5124 |
| 2.2434 |
1.0895 |
2.2383 |
1.0905 |
2.7674 |
3.5099 |
3.1032 |
| H6 |
2.2459 |
3.5206 |
2.5007 |
1.0895 |
2.2434 |
| 2.5429 |
1.8315 |
3.1270 |
3.8070 |
3.8348 |
4.3850 |
| H7 |
2.2459 |
3.5206 |
2.5007 |
2.2434 |
1.0895 |
2.5429 |
| 3.1270 |
1.8315 |
3.8070 |
4.3850 |
3.8348 |
| H8 |
2.2325 |
2.7942 |
3.1065 |
1.0905 |
2.2383 |
1.8315 |
3.1270 |
| 2.5263 |
2.5631 |
3.1615 |
3.8063 |
| H9 |
2.2325 |
2.7942 |
3.1065 |
2.2383 |
1.0905 |
3.1270 |
1.8315 |
2.5263 |
| 2.5631 |
3.8063 |
3.1615 |
| H10 |
2.1612 |
1.1004 |
3.1050 |
2.7674 |
2.7674 |
3.8070 |
3.8070 |
2.5631 |
2.5631 |
| 1.7756 |
1.7756 |
| H11 |
2.1696 |
1.1005 |
2.5763 |
3.1032 |
3.5099 |
3.8348 |
4.3850 |
3.1615 |
3.8063 |
1.7756 |
| 1.7784 |
| H12 |
2.1696 |
1.1005 |
2.5763 |
3.5099 |
3.1032 |
4.3850 |
3.8348 |
3.8063 |
3.1615 |
1.7756 |
1.7784 |
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Maximum atom distance is 4.3850Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
114.693 |
|
C2 |
C1 |
C4 |
120.291 |
|
C3 |
C1 |
C4 |
115.353 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.801 |
|
C1 |
C2 |
H11 |
111.464 |
|
C1 |
C2 |
H12 |
111.464 |
|
C1 |
C4 |
H5 |
59.927 |
|
C1 |
C4 |
H6 |
118.714 |
|
C1 |
C4 |
H8 |
117.460 |
|
C1 |
H5 |
C4 |
59.927 |
|
C1 |
H5 |
H7 |
118.714 |
|
C1 |
H5 |
H9 |
117.460 |
|
C2 |
C1 |
H5 |
120.291 |
|
C3 |
C1 |
H5 |
115.353 |
|
C4 |
C1 |
H5 |
60.145 |
|
C4 |
H5 |
H7 |
118.224 |
|
C4 |
H5 |
H9 |
117.702 |
|
H5 |
C4 |
H6 |
118.224 |
|
H5 |
C4 |
H8 |
117.702 |
|
H6 |
C4 |
H8 |
114.312 |
|
H7 |
H5 |
H9 |
114.312 |
|
H10 |
C2 |
H11 |
107.562 |
|
H10 |
C2 |
H12 |
107.562 |
|
H11 |
C2 |
H12 |
107.802 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.