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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
mPW1PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3454 |
0.4012 |
0.0000 |
|
0.1876 |
0.0000 |
0.4950 |
| C2 |
-0.8779 |
1.2825 |
0.0000 |
|
1.5460 |
0.0000 |
-0.1593 |
| H3 |
1.2894 |
0.9420 |
0.0000 |
|
0.2123 |
0.0000 |
1.5826 |
| C4 |
0.3454 |
-0.8992 |
0.7522 |
|
-0.9551 |
0.7522 |
-0.1257 |
| C5 |
0.3454 |
-0.8992 |
-0.7522 |
|
-0.9551 |
-0.7522 |
-0.1257 |
| H6 |
1.2515 |
-1.2029 |
1.2667 |
|
-1.6544 |
1.2667 |
0.5256 |
| H7 |
1.2515 |
-1.2029 |
-1.2667 |
|
-1.6544 |
-1.2667 |
0.5256 |
| H8 |
-0.5699 |
-1.1899 |
1.2596 |
|
-0.7736 |
1.2596 |
-1.0687 |
| H9 |
-0.5699 |
-1.1899 |
-1.2596 |
|
-0.7736 |
-1.2596 |
-1.0687 |
| H10 |
-1.7926 |
0.6801 |
0.0000 |
|
1.4533 |
0.0000 |
-1.2506 |
| H11 |
-0.9053 |
1.9263 |
0.8856 |
|
2.1248 |
0.8856 |
0.1240 |
| H12 |
-0.9053 |
1.9263 |
-0.8856 |
|
2.1248 |
-0.8856 |
0.1240 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5077 |
1.0879 |
1.5023 |
1.5023 |
2.2357 |
2.2357 |
2.2262 |
2.2262 |
2.1561 |
2.1621 |
2.1621 |
| C2 |
1.5077 |
| 2.1939 |
2.6119 |
2.6119 |
3.5094 |
3.5094 |
2.7918 |
2.7918 |
1.0952 |
1.0952 |
1.0952 |
| H3 |
1.0879 |
2.1939 |
| 2.2016 |
2.2016 |
2.4912 |
2.4912 |
3.0965 |
3.0965 |
3.0931 |
2.5631 |
2.5631 |
| C4 |
1.5023 |
2.6119 |
2.2016 |
|
1.5043 |
1.0853 |
2.2336 |
1.0862 |
2.2292 |
2.7625 |
3.0929 |
3.4972 |
| C5 |
1.5023 |
2.6119 |
2.2016 |
1.5043 |
| 2.2336 |
1.0853 |
2.2292 |
1.0862 |
2.7625 |
3.4972 |
3.0929 |
| H6 |
2.2357 |
3.5094 |
2.4912 |
1.0853 |
2.2336 |
| 2.5334 |
1.8215 |
3.1144 |
3.7969 |
3.8195 |
4.3676 |
| H7 |
2.2357 |
3.5094 |
2.4912 |
2.2336 |
1.0853 |
2.5334 |
| 3.1144 |
1.8215 |
3.7969 |
4.3676 |
3.8195 |
| H8 |
2.2262 |
2.7918 |
3.0965 |
1.0862 |
2.2292 |
1.8215 |
3.1144 |
| 2.5191 |
2.5649 |
3.1565 |
3.7980 |
| H9 |
2.2262 |
2.7918 |
3.0965 |
2.2292 |
1.0862 |
3.1144 |
1.8215 |
2.5191 |
| 2.5649 |
3.7980 |
3.1565 |
| H10 |
2.1561 |
1.0952 |
3.0931 |
2.7625 |
2.7625 |
3.7969 |
3.7969 |
2.5649 |
2.5649 |
| 1.7676 |
1.7676 |
| H11 |
2.1621 |
1.0952 |
2.5631 |
3.0929 |
3.4972 |
3.8195 |
4.3676 |
3.1565 |
3.7980 |
1.7676 |
| 1.7711 |
| H12 |
2.1621 |
1.0952 |
2.5631 |
3.4972 |
3.0929 |
4.3676 |
3.8195 |
3.7980 |
3.1565 |
1.7676 |
1.7711 |
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Maximum atom distance is 4.3676Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
114.423 |
|
C2 |
C1 |
C4 |
120.395 |
|
C3 |
C1 |
C4 |
115.488 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.866 |
|
C1 |
C2 |
H11 |
111.338 |
|
C1 |
C2 |
H12 |
111.338 |
|
C1 |
C4 |
H5 |
59.955 |
|
C1 |
C4 |
H6 |
118.654 |
|
C1 |
C4 |
H8 |
117.746 |
|
C1 |
H5 |
C4 |
59.955 |
|
C1 |
H5 |
H7 |
118.654 |
|
C1 |
H5 |
H9 |
117.746 |
|
C2 |
C1 |
H5 |
120.395 |
|
C3 |
C1 |
H5 |
115.488 |
|
C4 |
C1 |
H5 |
60.089 |
|
C4 |
H5 |
H7 |
118.301 |
|
C4 |
H5 |
H9 |
117.850 |
|
H5 |
C4 |
H6 |
118.301 |
|
H5 |
C4 |
H8 |
117.850 |
|
H6 |
C4 |
H8 |
114.028 |
|
H7 |
H5 |
H9 |
114.028 |
|
H10 |
C2 |
H11 |
107.607 |
|
H10 |
C2 |
H12 |
107.607 |
|
H11 |
C2 |
H12 |
107.910 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.