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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2CHCH3 (Propene)
1A' CS
1910171554
InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 INChIKey=QQONPFPTGQHPMA-UHFFFAOYSA-N
PBEPBE/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.1437 |
-0.4971 |
0.0000 |
|
1.2364 |
0.1626 |
0.0000 |
C2 |
0.0000 |
0.4762 |
0.0000 |
|
-0.1312 |
-0.4577 |
0.0000 |
C3 |
1.2991 |
0.1407 |
0.0000 |
|
-1.2876 |
0.2228 |
0.0000 |
H4 |
1.6179 |
-0.9075 |
0.0000 |
|
-1.3051 |
1.3183 |
0.0000 |
H5 |
2.0889 |
0.8972 |
0.0000 |
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-2.2553 |
-0.2867 |
0.0000 |
H6 |
-0.2714 |
1.5409 |
0.0000 |
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-0.1638 |
-1.5560 |
0.0000 |
H7 |
-0.7871 |
-1.5394 |
0.0000 |
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1.1809 |
1.2629 |
0.0000 |
H8 |
-1.7903 |
-0.3549 |
0.8845 |
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1.8188 |
-0.1523 |
0.8845 |
H9 |
-1.7903 |
-0.3549 |
-0.8845 |
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1.8188 |
-0.1523 |
-0.8845 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5018 |
2.5247 |
2.7919 |
3.5204 |
2.2168 |
1.1016 |
1.1049 |
1.1049 |
C2 |
1.5018 |
|
1.3417 |
2.1289 |
2.1309 |
1.0987 |
2.1638 |
2.1630 |
2.1630 |
C3 |
2.5247 |
1.3417 |
|
1.0957 |
1.0936 |
2.1040 |
2.6786 |
3.2516 |
3.2516 |
H4 |
2.7919 |
2.1289 |
1.0957 |
| 1.8652 |
3.0926 |
2.4866 |
3.5643 |
3.5643 |
H5 |
3.5204 |
2.1309 |
1.0936 |
1.8652 |
| 2.4464 |
3.7694 |
4.1711 |
4.1711 |
H6 |
2.2168 |
1.0987 |
2.1040 |
3.0926 |
2.4464 |
| 3.1232 |
2.5853 |
2.5853 |
H7 |
1.1016 |
2.1638 |
2.6786 |
2.4866 |
3.7694 |
3.1232 |
| 1.7866 |
1.7866 |
H8 |
1.1049 |
2.1630 |
3.2516 |
3.5643 |
4.1711 |
2.5853 |
1.7866 |
| 1.7690 |
H9 |
1.1049 |
2.1630 |
3.2516 |
3.5643 |
4.1711 |
2.5853 |
1.7866 |
1.7690 |
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Maximum atom distance is 4.1711Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
125.124 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
116.098 |
|
C2 |
C1 |
H7 |
111.511 |
C2 |
C1 |
H8 |
111.242 |
|
C2 |
C1 |
H9 |
111.242 |
C2 |
C3 |
H4 |
121.395 |
|
C2 |
C3 |
H5 |
121.753 |
C3 |
C2 |
H6 |
118.779 |
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H4 |
C3 |
H5 |
116.852 |
H7 |
C1 |
H8 |
108.133 |
|
H7 |
C1 |
H9 |
108.133 |
H8 |
C1 |
H9 |
106.366 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.