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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
MP2/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.1795 |
0.0000 |
|
0.1579 |
0.0852 |
0.0000 |
C2 |
-0.0656 |
-1.3287 |
0.0000 |
|
-1.1382 |
-0.6887 |
0.0000 |
C3 |
1.1539 |
-0.4331 |
0.0000 |
|
-0.9291 |
0.8098 |
0.0000 |
C4 |
-0.8226 |
1.4075 |
0.0000 |
|
1.6293 |
-0.0557 |
0.0000 |
H5 |
-0.3453 |
-1.8528 |
0.9118 |
|
-1.4666 |
-1.1836 |
0.9118 |
H6 |
-0.3453 |
-1.8528 |
-0.9118 |
|
-1.4666 |
-1.1836 |
-0.9118 |
H7 |
2.2287 |
-0.4020 |
0.0000 |
|
-1.4120 |
1.7705 |
0.0000 |
H8 |
-0.1958 |
2.2984 |
0.0000 |
|
2.1157 |
0.9190 |
0.0000 |
H9 |
-1.4679 |
1.4292 |
-0.8795 |
|
1.9548 |
-0.6133 |
-0.8795 |
H10 |
-1.4679 |
1.4292 |
0.8795 |
|
1.9548 |
-0.6133 |
0.8795 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.5096 |
1.3064 |
1.4781 |
2.2540 |
2.2540 |
2.3033 |
2.1280 |
2.1190 |
2.1190 |
C2 |
1.5096 |
|
1.5130 |
2.8390 |
1.0882 |
1.0882 |
2.4744 |
3.6294 |
3.2165 |
3.2165 |
C3 |
1.3064 |
1.5130 |
| 2.7008 |
2.2570 |
2.2570 |
1.0752 |
3.0468 |
3.3340 |
3.3340 |
C4 |
1.4781 |
2.8390 |
2.7008 |
| 3.4188 |
3.4188 |
3.5475 |
1.0893 |
1.0910 |
1.0910 |
H5 |
2.2540 |
1.0882 |
2.2570 |
3.4188 |
| 1.8236 |
3.0922 |
4.2527 |
3.9039 |
3.4688 |
H6 |
2.2540 |
1.0882 |
2.2570 |
3.4188 |
1.8236 |
| 3.0922 |
4.2527 |
3.4688 |
3.9039 |
H7 |
2.3033 |
2.4744 |
1.0752 |
3.5475 |
3.0922 |
3.0922 |
| 3.6290 |
4.2180 |
4.2180 |
H8 |
2.1280 |
3.6294 |
3.0468 |
1.0893 |
4.2527 |
4.2527 |
3.6290 |
| 1.7740 |
1.7740 |
H9 |
2.1190 |
3.2165 |
3.3340 |
1.0910 |
3.9039 |
3.4688 |
4.2180 |
1.7740 |
| 1.7590 |
H10 |
2.1190 |
3.2165 |
3.3340 |
1.0910 |
3.4688 |
3.9039 |
4.2180 |
1.7740 |
1.7590 |
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Maximum atom distance is 4.2527Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C3 |
C6 |
24.815 |
|
C2 |
C3 |
C10 |
72.351 |
C2 |
C6 |
C3 |
35.700 |
|
C3 |
C2 |
C6 |
119.485 |
C6 |
C3 |
C10 |
86.306 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
C2 |
C3 |
51.216 |
|
H1 |
C2 |
C6 |
119.491 |
C2 |
C6 |
H4 |
49.699 |
|
C2 |
C6 |
H5 |
33.084 |
C3 |
C6 |
H4 |
52.063 |
|
C3 |
C6 |
H5 |
66.173 |
C3 |
C10 |
H7 |
9.364 |
|
C3 |
C10 |
H8 |
65.103 |
C3 |
C10 |
H9 |
74.704 |
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H4 |
C6 |
H5 |
74.533 |
H7 |
C10 |
H8 |
58.728 |
|
H7 |
C10 |
H9 |
77.965 |
H8 |
C10 |
H9 |
60.280 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.