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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B2PLYP/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1794 |
0.0000 |
|
0.1567 |
-0.0873 |
0.0000 |
| C2 |
-0.0462 |
-1.3314 |
0.0000 |
|
-1.1855 |
0.6077 |
0.0000 |
| C3 |
1.1573 |
-0.4151 |
0.0000 |
|
0.2008 |
1.2130 |
0.0000 |
| C4 |
-0.8410 |
1.3960 |
0.0000 |
|
0.8101 |
-1.4141 |
0.0000 |
| H5 |
-0.3215 |
-1.8632 |
0.9122 |
|
-1.7841 |
0.6260 |
0.9122 |
| H6 |
-0.3215 |
-1.8632 |
-0.9122 |
|
-1.7841 |
0.6260 |
-0.9122 |
| H7 |
2.2329 |
-0.3674 |
0.0000 |
|
0.7659 |
2.1294 |
0.0000 |
| H8 |
-0.2302 |
2.3006 |
0.0000 |
|
1.8976 |
-1.3210 |
0.0000 |
| H9 |
-1.4902 |
1.4097 |
-0.8798 |
|
0.5061 |
-1.9880 |
-0.8798 |
| H10 |
-1.4902 |
1.4097 |
0.8798 |
|
0.5061 |
-1.9880 |
0.8798 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5115 |
1.3011 |
1.4789 |
2.2600 |
2.2600 |
2.2989 |
2.1337 |
2.1233 |
2.1233 |
| C2 |
1.5115 |
|
1.5127 |
2.8408 |
1.0912 |
1.0912 |
2.4746 |
3.6367 |
3.2207 |
3.2207 |
| C3 |
1.3011 |
1.5127 |
| 2.6969 |
2.2619 |
2.2619 |
1.0766 |
3.0496 |
3.3337 |
3.3337 |
| C4 |
1.4789 |
2.8408 |
2.6969 |
| 3.4241 |
3.4241 |
3.5437 |
1.0915 |
1.0936 |
1.0936 |
| H5 |
2.2600 |
1.0912 |
2.2619 |
3.4241 |
| 1.8245 |
3.0975 |
4.2635 |
3.9102 |
3.4755 |
| H6 |
2.2600 |
1.0912 |
2.2619 |
3.4241 |
1.8245 |
| 3.0975 |
4.2635 |
3.4755 |
3.9102 |
| H7 |
2.2989 |
2.4746 |
1.0766 |
3.5437 |
3.0975 |
3.0975 |
| 3.6312 |
4.2183 |
4.2183 |
| H8 |
2.1337 |
3.6367 |
3.0496 |
1.0915 |
4.2635 |
4.2635 |
3.6312 |
| 1.7764 |
1.7764 |
| H9 |
2.1233 |
3.2207 |
3.3337 |
1.0936 |
3.9102 |
3.4755 |
4.2183 |
1.7764 |
| 1.7597 |
| H10 |
2.1233 |
3.2207 |
3.3337 |
1.0936 |
3.4755 |
3.9102 |
4.2183 |
1.7764 |
1.7597 |
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Maximum atom distance is 4.2635Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
C6 |
24.767 |
|
C2 |
C3 |
C10 |
72.525 |
|
C2 |
C6 |
C3 |
35.501 |
|
C3 |
C2 |
C6 |
119.732 |
|
C6 |
C3 |
C10 |
86.425 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C3 |
50.963 |
|
H1 |
C2 |
C6 |
119.657 |
|
C2 |
C6 |
H4 |
49.586 |
|
C2 |
C6 |
H5 |
33.282 |
|
C3 |
C6 |
H4 |
51.855 |
|
C3 |
C6 |
H5 |
66.215 |
|
C3 |
C10 |
H7 |
9.387 |
|
C3 |
C10 |
H8 |
65.196 |
|
C3 |
C10 |
H9 |
74.697 |
|
H4 |
C6 |
H5 |
74.549 |
|
H7 |
C10 |
H8 |
58.797 |
|
H7 |
C10 |
H9 |
77.961 |
|
H8 |
C10 |
H9 |
60.310 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.