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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
TPSSh/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.1803 |
0.0000 |
|
0.1603 |
-0.0825 |
0.0000 |
C2 |
-0.0390 |
-1.3302 |
0.0000 |
|
-1.2006 |
0.5742 |
0.0000 |
C3 |
1.1566 |
-0.4144 |
0.0000 |
|
0.1609 |
1.2181 |
0.0000 |
C4 |
-0.8450 |
1.3945 |
0.0000 |
|
0.8531 |
-1.3895 |
0.0000 |
H5 |
-0.3172 |
-1.8674 |
0.9131 |
|
-1.8055 |
0.5726 |
0.9131 |
H6 |
-0.3172 |
-1.8674 |
-0.9131 |
|
-1.8055 |
0.5726 |
-0.9131 |
H7 |
2.2345 |
-0.3634 |
0.0000 |
|
0.6996 |
2.1530 |
0.0000 |
H8 |
-0.2399 |
2.3056 |
0.0000 |
|
1.9402 |
-1.2685 |
0.0000 |
H9 |
-1.4980 |
1.4059 |
-0.8807 |
|
0.5645 |
-1.9753 |
-0.8807 |
H10 |
-1.4980 |
1.4059 |
0.8807 |
|
0.5645 |
-1.9753 |
0.8807 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.5110 |
1.3006 |
1.4793 |
2.2643 |
2.2643 |
2.2996 |
2.1389 |
2.1265 |
2.1265 |
C2 |
1.5110 |
|
1.5061 |
2.8415 |
1.0953 |
1.0953 |
2.4705 |
3.6414 |
3.2235 |
3.2235 |
C3 |
1.3006 |
1.5061 |
| 2.6979 |
2.2621 |
2.2621 |
1.0790 |
3.0576 |
3.3371 |
3.3371 |
C4 |
1.4793 |
2.8415 |
2.6979 |
| 3.4281 |
3.4281 |
3.5459 |
1.0938 |
1.0964 |
1.0964 |
H5 |
2.2643 |
1.0953 |
2.2621 |
3.4281 |
| 1.8262 |
3.0995 |
4.2725 |
3.9149 |
3.4799 |
H6 |
2.2643 |
1.0953 |
2.2621 |
3.4281 |
1.8262 |
| 3.0995 |
4.2725 |
3.4799 |
3.9149 |
H7 |
2.2996 |
2.4705 |
1.0790 |
3.5459 |
3.0995 |
3.0995 |
| 3.6395 |
4.2234 |
4.2234 |
H8 |
2.1389 |
3.6414 |
3.0576 |
1.0938 |
4.2725 |
4.2725 |
3.6395 |
| 1.7799 |
1.7799 |
H9 |
2.1265 |
3.2235 |
3.3371 |
1.0964 |
3.9149 |
3.4799 |
4.2234 |
1.7799 |
| 1.7615 |
H10 |
2.1265 |
3.2235 |
3.3371 |
1.0964 |
3.4799 |
3.9149 |
4.2234 |
1.7799 |
1.7615 |
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Maximum atom distance is 4.2725Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C3 |
C6 |
24.794 |
|
C2 |
C3 |
C10 |
72.554 |
C2 |
C6 |
C3 |
35.214 |
|
C3 |
C2 |
C6 |
119.992 |
C6 |
C3 |
C10 |
86.480 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
C2 |
C3 |
51.069 |
|
H1 |
C2 |
C6 |
119.788 |
C2 |
C6 |
H4 |
49.492 |
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C2 |
C6 |
H5 |
33.525 |
C3 |
C6 |
H4 |
51.803 |
|
C3 |
C6 |
H5 |
66.194 |
C3 |
C10 |
H7 |
9.403 |
|
C3 |
C10 |
H8 |
65.346 |
C3 |
C10 |
H9 |
74.697 |
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H4 |
C6 |
H5 |
74.553 |
H7 |
C10 |
H8 |
58.930 |
|
H7 |
C10 |
H9 |
77.963 |
H8 |
C10 |
H9 |
60.342 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.