|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H8 (methylcyclopropane)
1A' CS
1910171554
InChI=1S/C4H8/c1-4-2-3-4/h4H,2-3H2,1H3 INChIKey=VNXBKJFUJUWOCW-UHFFFAOYSA-N
M06-2X/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3504 |
0.4064 |
0.0000 |
|
0.1683 |
0.3074 |
0.4064 |
| C2 |
-0.8886 |
1.2689 |
0.0000 |
|
-0.4268 |
-0.7794 |
1.2689 |
| H3 |
1.2912 |
0.9514 |
0.0000 |
|
0.6201 |
1.1326 |
0.9514 |
| C4 |
0.3504 |
-0.8931 |
0.7521 |
|
0.8280 |
-0.0538 |
-0.8931 |
| C5 |
0.3504 |
-0.8931 |
-0.7521 |
|
-0.4914 |
0.6686 |
-0.8931 |
| H6 |
1.2567 |
-1.1974 |
1.2643 |
|
1.7125 |
0.4951 |
-1.1974 |
| H7 |
1.2567 |
-1.1974 |
-1.2643 |
|
-0.5054 |
1.7095 |
-1.1974 |
| H8 |
-0.5678 |
-1.1776 |
1.2572 |
|
0.8300 |
-1.1019 |
-1.1776 |
| H9 |
-0.5678 |
-1.1776 |
-1.2572 |
|
-1.3755 |
0.1057 |
-1.1776 |
| H10 |
-1.7880 |
0.6432 |
0.0000 |
|
-0.8587 |
-1.5683 |
0.6432 |
| H11 |
-0.9285 |
1.9101 |
0.8865 |
|
0.3316 |
-1.2402 |
1.9101 |
| H12 |
-0.9285 |
1.9101 |
-0.8865 |
|
-1.2235 |
-0.3887 |
1.9101 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5097 |
1.0872 |
1.5015 |
1.5015 |
2.2343 |
2.2343 |
2.2211 |
2.2211 |
2.1515 |
2.1639 |
2.1639 |
| C2 |
1.5097 |
| 2.2029 |
2.6029 |
2.6029 |
3.5048 |
3.5048 |
2.7693 |
2.7693 |
1.0956 |
1.0948 |
1.0948 |
| H3 |
1.0872 |
2.2029 |
| 2.2029 |
2.2029 |
2.4934 |
2.4934 |
3.0935 |
3.0935 |
3.0946 |
2.5753 |
2.5753 |
| C4 |
1.5015 |
2.6029 |
2.2029 |
|
1.5043 |
1.0846 |
2.2316 |
1.0860 |
2.2275 |
2.7384 |
3.0840 |
3.4898 |
| C5 |
1.5015 |
2.6029 |
2.2029 |
1.5043 |
| 2.2316 |
1.0846 |
2.2275 |
1.0860 |
2.7384 |
3.4898 |
3.0840 |
| H6 |
2.2343 |
3.5048 |
2.4934 |
1.0846 |
2.2316 |
| 2.5287 |
1.8247 |
3.1125 |
3.7758 |
3.8176 |
4.3655 |
| H7 |
2.2343 |
3.5048 |
2.4934 |
2.2316 |
1.0846 |
2.5287 |
| 3.1125 |
1.8247 |
3.7758 |
4.3655 |
3.8176 |
| H8 |
2.2211 |
2.7693 |
3.0935 |
1.0860 |
2.2275 |
1.8247 |
3.1125 |
| 2.5144 |
2.5268 |
3.1307 |
3.7762 |
| H9 |
2.2211 |
2.7693 |
3.0935 |
2.2275 |
1.0860 |
3.1125 |
1.8247 |
2.5144 |
| 2.5268 |
3.7762 |
3.1307 |
| H10 |
2.1515 |
1.0956 |
3.0946 |
2.7384 |
2.7384 |
3.7758 |
3.7758 |
2.5268 |
2.5268 |
| 1.7691 |
1.7691 |
| H11 |
2.1639 |
1.0948 |
2.5753 |
3.0840 |
3.4898 |
3.8176 |
4.3655 |
3.1307 |
3.7762 |
1.7691 |
| 1.7730 |
| H12 |
2.1639 |
1.0948 |
2.5753 |
3.4898 |
3.0840 |
4.3655 |
3.8176 |
3.7762 |
3.1307 |
1.7691 |
1.7730 |
|
Maximum atom distance is 4.3655Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
115.077 |
|
C2 |
C1 |
C4 |
119.633 |
|
C3 |
C1 |
C4 |
115.711 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.331 |
|
C1 |
C2 |
H11 |
111.375 |
|
C1 |
C2 |
H12 |
111.375 |
|
C1 |
C4 |
H5 |
59.938 |
|
C1 |
C4 |
H6 |
118.647 |
|
C1 |
C4 |
H8 |
117.373 |
|
C1 |
H5 |
C4 |
59.938 |
|
C1 |
H5 |
H7 |
118.647 |
|
C1 |
H5 |
H9 |
117.373 |
|
C2 |
C1 |
H5 |
119.633 |
|
C3 |
C1 |
H5 |
115.711 |
|
C4 |
C1 |
H5 |
60.124 |
|
C4 |
H5 |
H7 |
118.181 |
|
C4 |
H5 |
H9 |
117.717 |
|
H5 |
C4 |
H6 |
118.181 |
|
H5 |
C4 |
H8 |
117.717 |
|
H6 |
C4 |
H8 |
114.419 |
|
H7 |
H5 |
H9 |
114.419 |
|
H10 |
C2 |
H11 |
107.732 |
|
H10 |
C2 |
H12 |
107.732 |
|
H11 |
C2 |
H12 |
108.143 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.