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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
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1440 |
-0.5080 |
0.0000 |
|
-1.2405 |
-0.1676 |
0.0000 |
| C2 |
0.0000 |
0.4754 |
0.0000 |
|
0.1330 |
0.4564 |
0.0000 |
| C3 |
1.3002 |
0.1535 |
0.0000 |
|
1.2912 |
-0.2164 |
0.0000 |
| H4 |
1.6340 |
-0.8877 |
0.0000 |
|
1.3204 |
-1.3095 |
0.0000 |
| H5 |
2.0838 |
0.9135 |
0.0000 |
|
2.2561 |
0.2939 |
0.0000 |
| H6 |
-0.2856 |
1.5342 |
0.0000 |
|
0.1551 |
1.5528 |
0.0000 |
| H7 |
-0.7854 |
-1.5487 |
0.0000 |
|
-1.1874 |
-1.2671 |
0.0000 |
| H8 |
-1.7919 |
-0.3684 |
0.8835 |
|
-1.8234 |
0.1477 |
0.8835 |
| H9 |
-1.7919 |
-0.3684 |
-0.8835 |
|
-1.8234 |
0.1477 |
-0.8835 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5086 |
2.5322 |
2.8039 |
3.5269 |
2.2152 |
1.1008 |
1.1045 |
1.1045 |
| C2 |
1.5086 |
|
1.3395 |
2.1280 |
2.1293 |
1.0966 |
2.1711 |
2.1688 |
2.1688 |
| C3 |
2.5322 |
1.3395 |
|
1.0935 |
1.0915 |
2.1026 |
2.6921 |
3.2580 |
3.2580 |
| H4 |
2.8039 |
2.1280 |
1.0935 |
| 1.8565 |
3.0904 |
2.5081 |
3.5760 |
3.5760 |
| H5 |
3.5269 |
2.1293 |
1.0915 |
1.8565 |
| 2.4493 |
3.7808 |
4.1767 |
4.1767 |
| H6 |
2.2152 |
1.0966 |
2.1026 |
3.0904 |
2.4493 |
| 3.1231 |
2.5825 |
2.5825 |
| H7 |
1.1008 |
2.1711 |
2.6921 |
2.5081 |
3.7808 |
3.1231 |
| 1.7852 |
1.7852 |
| H8 |
1.1045 |
2.1688 |
3.2580 |
3.5760 |
4.1767 |
2.5825 |
1.7852 |
| 1.7671 |
| H9 |
1.1045 |
2.1688 |
3.2580 |
3.5760 |
4.1767 |
2.5825 |
1.7852 |
1.7671 |
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Maximum atom distance is 4.1767Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.415 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
115.584 |
|
C2 |
C1 |
H7 |
111.666 |
|
C2 |
C1 |
H8 |
111.252 |
|
C2 |
C1 |
H9 |
111.252 |
|
C2 |
C3 |
H4 |
121.680 |
|
C2 |
C3 |
H5 |
121.972 |
|
C3 |
C2 |
H6 |
119.001 |
|
H4 |
C3 |
H5 |
116.347 |
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H7 |
C1 |
H8 |
108.095 |
|
H7 |
C1 |
H9 |
108.095 |
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H8 |
C1 |
H9 |
106.251 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.