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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 CH2CHCH3 (Propene)
1A' CS
1910171554
InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 INChIKey=QQONPFPTGQHPMA-UHFFFAOYSA-N
HSEh1PBE/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.1379 |
-0.4960 |
0.0000 |
|
-1.2300 |
-0.1672 |
0.0000 |
C2 |
0.0000 |
0.4739 |
0.0000 |
|
0.1291 |
0.4559 |
0.0000 |
C3 |
1.2915 |
0.1408 |
0.0000 |
|
1.2810 |
-0.2164 |
0.0000 |
H4 |
1.6086 |
-0.9000 |
0.0000 |
|
1.3025 |
-1.3043 |
0.0000 |
H5 |
2.0733 |
0.8946 |
0.0000 |
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2.2386 |
0.2958 |
0.0000 |
H6 |
-0.2679 |
1.5312 |
0.0000 |
|
0.1595 |
1.5462 |
0.0000 |
H7 |
-0.7816 |
-1.5305 |
0.0000 |
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-1.1690 |
-1.2596 |
0.0000 |
H8 |
-1.7771 |
-0.3536 |
0.8796 |
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-1.8062 |
0.1440 |
0.8796 |
H9 |
-1.7771 |
-0.3536 |
-0.8796 |
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-1.8062 |
0.1440 |
-0.8796 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.4951 |
2.5114 |
2.7760 |
3.4993 |
2.2060 |
1.0941 |
1.0967 |
1.0967 |
C2 |
1.4951 |
|
1.3337 |
2.1155 |
2.1155 |
1.0907 |
2.1513 |
2.1486 |
2.1486 |
C3 |
2.5114 |
1.3337 |
|
1.0881 |
1.0860 |
2.0892 |
2.6628 |
3.2302 |
3.2302 |
H4 |
2.7760 |
2.1155 |
1.0881 |
| 1.8538 |
3.0712 |
2.4719 |
3.5405 |
3.5405 |
H5 |
3.4993 |
2.1155 |
1.0860 |
1.8538 |
| 2.4261 |
3.7458 |
4.1421 |
4.1421 |
H6 |
2.2060 |
1.0907 |
2.0892 |
3.0712 |
2.4261 |
| 3.1044 |
2.5698 |
2.5698 |
H7 |
1.0941 |
2.1513 |
2.6628 |
2.4719 |
3.7458 |
3.1044 |
| 1.7748 |
1.7748 |
H8 |
1.0967 |
2.1486 |
3.2302 |
3.5405 |
4.1421 |
2.5698 |
1.7748 |
| 1.7593 |
H9 |
1.0967 |
2.1486 |
3.2302 |
3.5405 |
4.1421 |
2.5698 |
1.7748 |
1.7593 |
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Maximum atom distance is 4.1421Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
125.095 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
116.227 |
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C2 |
C1 |
H7 |
111.439 |
C2 |
C1 |
H8 |
111.062 |
|
C2 |
C1 |
H9 |
111.062 |
C2 |
C3 |
H4 |
121.407 |
|
C2 |
C3 |
H5 |
121.583 |
C3 |
C2 |
H6 |
118.679 |
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H4 |
C3 |
H5 |
117.010 |
H7 |
C1 |
H8 |
108.215 |
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H7 |
C1 |
H9 |
108.215 |
H8 |
C1 |
H9 |
106.664 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.