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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 C3H4 (cyclopropene)
1A1 C2v
1910171554
InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2 INChIKey=OOXWYYGXTJLWHA-UHFFFAOYSA-N
BLYP/6-311+G(3df,2p)
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.8694 |
|
0.8694 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.6483 |
-0.5043 |
|
-0.5043 |
0.6483 |
0.0000 |
C3 |
0.0000 |
-0.6483 |
-0.5043 |
|
-0.5043 |
-0.6483 |
0.0000 |
H4 |
0.0000 |
1.5816 |
-1.0498 |
|
-1.0498 |
1.5816 |
0.0000 |
H5 |
0.0000 |
-1.5816 |
-1.0498 |
|
-1.0498 |
-1.5816 |
0.0000 |
H6 |
0.9167 |
0.0000 |
1.4675 |
|
1.4675 |
0.0000 |
0.9167 |
H7 |
-0.9167 |
0.0000 |
1.4675 |
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1.4675 |
0.0000 |
-0.9167 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.5191 |
1.5191 |
2.4869 |
2.4869 |
1.0945 |
1.0945 |
C2 |
1.5191 |
|
1.2965 |
1.0810 |
2.2956 |
2.2691 |
2.2691 |
C3 |
1.5191 |
1.2965 |
| 2.2956 |
1.0810 |
2.2691 |
2.2691 |
H4 |
2.4869 |
1.0810 |
2.2956 |
| 3.1632 |
3.1110 |
3.1110 |
H5 |
2.4869 |
2.2956 |
1.0810 |
3.1632 |
| 3.1110 |
3.1110 |
H6 |
1.0945 |
2.2691 |
2.2691 |
3.1110 |
3.1110 |
| 1.8334 |
H7 |
1.0945 |
2.2691 |
2.2691 |
3.1110 |
3.1110 |
1.8334 |
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Maximum atom distance is 3.1632Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
64.738 |
|
C1 |
C3 |
C2 |
64.738 |
C2 |
C1 |
C3 |
50.523 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
145.563 |
|
C1 |
C3 |
H5 |
145.563 |
C2 |
C1 |
H6 |
119.614 |
|
C2 |
C1 |
H7 |
119.614 |
C2 |
C3 |
H5 |
149.699 |
|
C3 |
C1 |
H6 |
119.614 |
C3 |
C1 |
H7 |
119.614 |
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C3 |
C2 |
H4 |
149.699 |
H6 |
C1 |
H7 |
113.758 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.