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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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3445 |
0.3965 |
0.0000 |
|
0.1646 |
0.3026 |
0.3965 |
| C2 |
-0.8770 |
1.2809 |
0.0000 |
|
-0.4189 |
-0.7704 |
1.2809 |
| H3 |
1.2774 |
0.9314 |
0.0000 |
|
0.6102 |
1.1222 |
0.9314 |
| C4 |
0.3445 |
-0.8963 |
0.7498 |
|
0.8233 |
-0.0556 |
-0.8963 |
| C5 |
0.3445 |
-0.8963 |
-0.7498 |
|
-0.4942 |
0.6608 |
-0.8963 |
| H6 |
1.2415 |
-1.1972 |
1.2564 |
|
1.6969 |
0.4905 |
-1.1972 |
| H7 |
1.2415 |
-1.1972 |
-1.2564 |
|
-0.5107 |
1.6909 |
-1.1972 |
| H8 |
-0.5600 |
-1.1854 |
1.2518 |
|
0.8322 |
-1.0899 |
-1.1854 |
| H9 |
-0.5600 |
-1.1854 |
-1.2518 |
|
-1.3672 |
0.1060 |
-1.1854 |
| H10 |
-1.7848 |
0.6882 |
0.0000 |
|
-0.8526 |
-1.5679 |
0.6882 |
| H11 |
-0.8974 |
1.9182 |
0.8773 |
|
0.3420 |
-1.2074 |
1.9182 |
| H12 |
-0.8974 |
1.9182 |
-0.8773 |
|
-1.1994 |
-0.3692 |
1.9182 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5080 |
1.0754 |
1.4946 |
1.4946 |
2.2189 |
2.2189 |
2.2108 |
2.2108 |
2.1491 |
2.1511 |
2.1511 |
| C2 |
1.5080 |
| 2.1825 |
2.6066 |
2.6066 |
3.4940 |
3.4940 |
2.7840 |
2.7840 |
1.0842 |
1.0845 |
1.0845 |
| H3 |
1.0754 |
2.1825 |
| 2.1847 |
2.1847 |
2.4720 |
2.4720 |
3.0698 |
3.0698 |
3.0718 |
2.5442 |
2.5442 |
| C4 |
1.4946 |
2.6066 |
2.1847 |
|
1.4997 |
1.0733 |
2.2182 |
1.0740 |
2.2154 |
2.7580 |
3.0790 |
3.4801 |
| C5 |
1.4946 |
2.6066 |
2.1847 |
1.4997 |
| 2.2182 |
1.0733 |
2.2154 |
1.0740 |
2.7580 |
3.4801 |
3.0790 |
| H6 |
2.2189 |
3.4940 |
2.4720 |
1.0733 |
2.2182 |
| 2.5128 |
1.8016 |
3.0881 |
3.7805 |
3.7980 |
4.3398 |
| H7 |
2.2189 |
3.4940 |
2.4720 |
2.2182 |
1.0733 |
2.5128 |
| 3.0881 |
1.8016 |
3.7805 |
4.3398 |
3.7980 |
| H8 |
2.2108 |
2.7840 |
3.0698 |
1.0740 |
2.2154 |
1.8016 |
3.0881 |
| 2.5035 |
2.5646 |
3.1443 |
3.7788 |
| H9 |
2.2108 |
2.7840 |
3.0698 |
2.2154 |
1.0740 |
3.0881 |
1.8016 |
2.5035 |
| 2.5646 |
3.7788 |
3.1443 |
| H10 |
2.1491 |
1.0842 |
3.0718 |
2.7580 |
2.7580 |
3.7805 |
3.7805 |
2.5646 |
2.5646 |
| 1.7522 |
1.7522 |
| H11 |
2.1511 |
1.0845 |
2.5442 |
3.0790 |
3.4801 |
3.7980 |
4.3398 |
3.1443 |
3.7788 |
1.7522 |
| 1.7545 |
| H12 |
2.1511 |
1.0845 |
2.5442 |
3.4801 |
3.0790 |
4.3398 |
3.7980 |
3.7788 |
3.1443 |
1.7522 |
1.7545 |
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Maximum atom distance is 4.3398Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
114.266 |
|
C2 |
C1 |
C4 |
120.486 |
|
C3 |
C1 |
C4 |
115.483 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.949 |
|
C1 |
C2 |
H11 |
111.093 |
|
C1 |
C2 |
H12 |
111.093 |
|
C1 |
C4 |
H5 |
59.886 |
|
C1 |
C4 |
H6 |
118.643 |
|
C1 |
C4 |
H8 |
117.861 |
|
C1 |
H5 |
C4 |
59.886 |
|
C1 |
H5 |
H7 |
118.643 |
|
C1 |
H5 |
H9 |
117.861 |
|
C2 |
C1 |
H5 |
120.486 |
|
C3 |
C1 |
H5 |
115.483 |
|
C4 |
C1 |
H5 |
60.227 |
|
C4 |
H5 |
H7 |
118.164 |
|
C4 |
H5 |
H9 |
117.860 |
|
H5 |
C4 |
H6 |
118.164 |
|
H5 |
C4 |
H8 |
117.860 |
|
H6 |
C4 |
H8 |
114.067 |
|
H7 |
H5 |
H9 |
114.067 |
|
H10 |
C2 |
H11 |
107.790 |
|
H10 |
C2 |
H12 |
107.790 |
|
H11 |
C2 |
H12 |
107.979 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.