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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 C4H6 (1-Methylcyclopropene)
1A C1
1910171554
InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3 INChIKey=SHDPRTQPPWIEJG-UHFFFAOYSA-N
CID/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.1781 |
0.0000 |
|
0.1594 |
0.0794 |
0.0000 |
C2 |
-0.0953 |
-1.3524 |
0.0000 |
|
-1.1683 |
-0.6878 |
0.0000 |
C3 |
1.1460 |
-0.4481 |
0.0000 |
|
-0.9118 |
0.8263 |
0.0000 |
C4 |
-0.7916 |
1.4362 |
0.0000 |
|
1.6385 |
-0.0687 |
0.0000 |
H5 |
-0.3825 |
-1.8749 |
0.9116 |
|
-1.5081 |
-1.1778 |
0.9116 |
H6 |
-0.3825 |
-1.8749 |
-0.9116 |
|
-1.5081 |
-1.1778 |
-0.9116 |
H7 |
2.2209 |
-0.4196 |
0.0000 |
|
-1.3652 |
1.8014 |
0.0000 |
H8 |
-0.1345 |
2.3123 |
0.0000 |
|
2.1300 |
0.9098 |
0.0000 |
H9 |
-1.4383 |
1.4870 |
-0.8842 |
|
1.9721 |
-0.6251 |
-0.8842 |
H10 |
-1.4383 |
1.4870 |
0.8842 |
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1.9721 |
-0.6251 |
0.8842 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.5334 |
1.3060 |
1.4864 |
2.2786 |
2.2786 |
2.3000 |
2.1384 |
2.1363 |
2.1363 |
C2 |
1.5334 |
|
1.5357 |
2.8742 |
1.0893 |
1.0893 |
2.4970 |
3.6649 |
3.2630 |
3.2630 |
C3 |
1.3060 |
1.5357 |
| 2.7028 |
2.2810 |
2.2810 |
1.0753 |
3.0430 |
3.3474 |
3.3474 |
C4 |
1.4864 |
2.8742 |
2.7028 |
| 3.4586 |
3.4586 |
3.5383 |
1.0951 |
1.0967 |
1.0967 |
H5 |
2.2786 |
1.0893 |
2.2810 |
3.4586 |
| 1.8232 |
3.1188 |
4.2925 |
3.9550 |
3.5239 |
H6 |
2.2786 |
1.0893 |
2.2810 |
3.4586 |
1.8232 |
| 3.1188 |
4.2925 |
3.5239 |
3.9550 |
H7 |
2.3000 |
2.4970 |
1.0753 |
3.5383 |
3.1188 |
3.1188 |
| 3.6071 |
4.2198 |
4.2198 |
H8 |
2.1384 |
3.6649 |
3.0430 |
1.0951 |
4.2925 |
4.2925 |
3.6071 |
| 1.7784 |
1.7784 |
H9 |
2.1363 |
3.2630 |
3.3474 |
1.0967 |
3.9550 |
3.5239 |
4.2198 |
1.7784 |
| 1.7684 |
H10 |
2.1363 |
3.2630 |
3.3474 |
1.0967 |
3.5239 |
3.9550 |
4.2198 |
1.7784 |
1.7684 |
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Maximum atom distance is 4.2925Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C3 |
C6 |
24.505 |
|
C2 |
C3 |
C10 |
73.522 |
C2 |
C6 |
C3 |
35.787 |
|
C3 |
C2 |
C6 |
119.708 |
C6 |
C3 |
C10 |
87.124 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
C2 |
C3 |
50.366 |
|
H1 |
C2 |
C6 |
119.681 |
C2 |
C6 |
H4 |
49.560 |
|
C2 |
C6 |
H5 |
33.189 |
C3 |
C6 |
H4 |
51.324 |
|
C3 |
C6 |
H5 |
66.445 |
C3 |
C10 |
H7 |
9.594 |
|
C3 |
C10 |
H8 |
64.593 |
C3 |
C10 |
H9 |
74.684 |
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H4 |
C6 |
H5 |
74.718 |
H7 |
C10 |
H8 |
57.979 |
|
H7 |
C10 |
H9 |
77.905 |
H8 |
C10 |
H9 |
60.186 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.