|
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 C4H6 (1-Methylcyclopropene)
1A C1
1910171554
InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3 INChIKey=SHDPRTQPPWIEJG-UHFFFAOYSA-N
B3PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1790 |
0.0000 |
|
0.1599 |
-0.0804 |
0.0000 |
| C2 |
-0.0379 |
-1.3270 |
0.0000 |
|
-1.2025 |
0.5624 |
0.0000 |
| C3 |
1.1530 |
-0.4054 |
0.0000 |
|
0.1559 |
1.2123 |
0.0000 |
| C4 |
-0.8440 |
1.3849 |
0.0000 |
|
0.8579 |
-1.3763 |
0.0000 |
| H5 |
-0.3098 |
-1.8605 |
0.9147 |
|
-1.8013 |
0.5593 |
0.9147 |
| H6 |
-0.3098 |
-1.8605 |
-0.9147 |
|
-1.8013 |
0.5593 |
-0.9147 |
| H7 |
2.2292 |
-0.3527 |
0.0000 |
|
0.6866 |
2.1500 |
0.0000 |
| H8 |
-0.2425 |
2.2971 |
0.0000 |
|
1.9432 |
-1.2489 |
0.0000 |
| H9 |
-1.4969 |
1.3942 |
-0.8795 |
|
0.5728 |
-1.9637 |
-0.8795 |
| H10 |
-1.4969 |
1.3942 |
0.8795 |
|
0.5728 |
-1.9637 |
0.8795 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5064 |
1.2927 |
1.4719 |
2.2566 |
2.2566 |
2.2918 |
2.1320 |
2.1192 |
2.1192 |
| C2 |
1.5064 |
|
1.5059 |
2.8291 |
1.0933 |
1.0933 |
2.4676 |
3.6299 |
3.2104 |
3.2104 |
| C3 |
1.2927 |
1.5059 |
| 2.6820 |
2.2570 |
2.2570 |
1.0775 |
3.0416 |
3.3218 |
3.3218 |
| C4 |
1.4719 |
2.8291 |
2.6820 |
| 3.4139 |
3.4139 |
3.5304 |
1.0927 |
1.0954 |
1.0954 |
| H5 |
2.2566 |
1.0933 |
2.2570 |
3.4139 |
| 1.8294 |
3.0914 |
4.2576 |
3.9014 |
3.4646 |
| H6 |
2.2566 |
1.0933 |
2.2570 |
3.4139 |
1.8294 |
| 3.0914 |
4.2576 |
3.4646 |
3.9014 |
| H7 |
2.2918 |
2.4676 |
1.0775 |
3.5304 |
3.0914 |
3.0914 |
| 3.6237 |
4.2082 |
4.2082 |
| H8 |
2.1320 |
3.6299 |
3.0416 |
1.0927 |
4.2576 |
4.2576 |
3.6237 |
| 1.7783 |
1.7783 |
| H9 |
2.1192 |
3.2104 |
3.3218 |
1.0954 |
3.9014 |
3.4646 |
4.2082 |
1.7783 |
| 1.7590 |
| H10 |
2.1192 |
3.2104 |
3.3218 |
1.0954 |
3.4646 |
3.9014 |
4.2082 |
1.7783 |
1.7590 |
|
Maximum atom distance is 4.2576Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
C6 |
24.886 |
|
C2 |
C3 |
C10 |
72.580 |
|
C2 |
C6 |
C3 |
35.424 |
|
C3 |
C2 |
C6 |
119.691 |
|
C6 |
C3 |
C10 |
86.533 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C3 |
50.825 |
|
H1 |
C2 |
C6 |
119.610 |
|
C2 |
C6 |
H4 |
49.521 |
|
C2 |
C6 |
H5 |
33.210 |
|
C3 |
C6 |
H4 |
51.680 |
|
C3 |
C6 |
H5 |
66.091 |
|
C3 |
C10 |
H7 |
9.397 |
|
C3 |
C10 |
H8 |
65.255 |
|
C3 |
C10 |
H9 |
74.647 |
|
H4 |
C6 |
H5 |
74.458 |
|
H7 |
C10 |
H8 |
58.858 |
|
H7 |
C10 |
H9 |
77.937 |
|
H8 |
C10 |
H9 |
60.359 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.