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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
HSEh1PBE/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1335 |
-0.4991 |
0.0000 |
|
-1.2273 |
-0.1659 |
0.0000 |
| C2 |
0.0000 |
0.4724 |
0.0000 |
|
0.1307 |
0.4539 |
0.0000 |
| C3 |
1.2871 |
0.1461 |
0.0000 |
|
1.2772 |
-0.2158 |
0.0000 |
| H4 |
1.6112 |
-0.8920 |
0.0000 |
|
1.3014 |
-1.3030 |
0.0000 |
| H5 |
2.0666 |
0.9013 |
0.0000 |
|
2.2354 |
0.2942 |
0.0000 |
| H6 |
-0.2723 |
1.5279 |
0.0000 |
|
0.1612 |
1.5436 |
0.0000 |
| H7 |
-0.7782 |
-1.5325 |
0.0000 |
|
-1.1718 |
-1.2573 |
0.0000 |
| H8 |
-1.7744 |
-0.3605 |
0.8777 |
|
-1.8048 |
0.1446 |
0.8777 |
| H9 |
-1.7744 |
-0.3605 |
-0.8777 |
|
-1.8048 |
0.1446 |
-0.8777 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4928 |
2.5051 |
2.7726 |
3.4931 |
2.2024 |
1.0928 |
1.0956 |
1.0956 |
| C2 |
1.4928 |
|
1.3278 |
2.1113 |
2.1107 |
1.0901 |
2.1506 |
2.1477 |
2.1477 |
| C3 |
2.5051 |
1.3278 |
|
1.0875 |
1.0854 |
2.0835 |
2.6613 |
3.2248 |
3.2248 |
| H4 |
2.7726 |
2.1113 |
1.0875 |
| 1.8502 |
3.0665 |
2.4737 |
3.5376 |
3.5376 |
| H5 |
3.4931 |
2.1107 |
1.0854 |
1.8502 |
| 2.4214 |
3.7438 |
4.1371 |
4.1371 |
| H6 |
2.2024 |
1.0901 |
2.0835 |
3.0665 |
2.4214 |
| 3.1019 |
2.5676 |
2.5676 |
| H7 |
1.0928 |
2.1506 |
2.6613 |
2.4737 |
3.7438 |
3.1019 |
| 1.7710 |
1.7710 |
| H8 |
1.0956 |
2.1477 |
3.2248 |
3.5376 |
4.1371 |
2.5676 |
1.7710 |
| 1.7554 |
| H9 |
1.0956 |
2.1477 |
3.2248 |
3.5376 |
4.1371 |
2.5676 |
1.7710 |
1.7554 |
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Maximum atom distance is 4.1371Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.175 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.134 |
|
C2 |
C1 |
H7 |
111.622 |
|
C2 |
C1 |
H8 |
111.212 |
|
C2 |
C1 |
H9 |
111.212 |
|
C2 |
C3 |
H4 |
121.565 |
|
C2 |
C3 |
H5 |
121.683 |
|
C3 |
C2 |
H6 |
118.691 |
|
H4 |
C3 |
H5 |
116.752 |
|
H7 |
C1 |
H8 |
108.051 |
|
H7 |
C1 |
H9 |
108.051 |
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H8 |
C1 |
H9 |
106.476 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.