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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
wB97X-D/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1336 |
-0.5051 |
0.0000 |
|
1.2322 |
0.1475 |
0.0000 |
| C2 |
0.0000 |
0.4744 |
0.0000 |
|
-0.1402 |
-0.4532 |
0.0000 |
| C3 |
1.2864 |
0.1503 |
0.0000 |
|
-1.2734 |
0.2366 |
0.0000 |
| H4 |
1.6087 |
-0.8873 |
0.0000 |
|
-1.2746 |
1.3231 |
0.0000 |
| H5 |
2.0621 |
0.9079 |
0.0000 |
|
-2.2383 |
-0.2579 |
0.0000 |
| H6 |
-0.2761 |
1.5274 |
0.0000 |
|
-0.1876 |
-1.5407 |
0.0000 |
| H7 |
-0.7701 |
-1.5353 |
0.0000 |
|
1.1894 |
1.2391 |
0.0000 |
| H8 |
-1.7707 |
-0.3653 |
0.8793 |
|
1.7995 |
-0.1743 |
0.8793 |
| H9 |
-1.7707 |
-0.3653 |
-0.8793 |
|
1.7995 |
-0.1743 |
-0.8793 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4981 |
2.5072 |
2.7688 |
3.4942 |
2.2059 |
1.0925 |
1.0948 |
1.0948 |
| C2 |
1.4981 |
|
1.3266 |
2.1076 |
2.1072 |
1.0886 |
2.1521 |
2.1479 |
2.1479 |
| C3 |
2.5072 |
1.3266 |
|
1.0865 |
1.0843 |
2.0827 |
2.6590 |
3.2225 |
3.2225 |
| H4 |
2.7688 |
2.1076 |
1.0865 |
| 1.8516 |
3.0632 |
2.4654 |
3.5307 |
3.5307 |
| H5 |
3.4942 |
2.1072 |
1.0843 |
1.8516 |
| 2.4189 |
3.7404 |
4.1334 |
4.1334 |
| H6 |
2.2059 |
1.0886 |
2.0827 |
3.0632 |
2.4189 |
| 3.1022 |
2.5669 |
2.5669 |
| H7 |
1.0925 |
2.1521 |
2.6590 |
2.4654 |
3.7404 |
3.1022 |
| 1.7729 |
1.7729 |
| H8 |
1.0948 |
2.1479 |
3.2225 |
3.5307 |
4.1334 |
2.5669 |
1.7729 |
| 1.7585 |
| H9 |
1.0948 |
2.1479 |
3.2225 |
3.5307 |
4.1334 |
2.5669 |
1.7729 |
1.7585 |
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Maximum atom distance is 4.1334Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.034 |
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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 |
111.389 |
|
C2 |
C1 |
H8 |
110.908 |
|
C2 |
C1 |
H9 |
110.908 |
|
C2 |
C3 |
H4 |
121.395 |
|
C2 |
C3 |
H5 |
121.540 |
|
C3 |
C2 |
H6 |
118.831 |
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H4 |
C3 |
H5 |
117.064 |
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H7 |
C1 |
H8 |
108.303 |
|
H7 |
C1 |
H9 |
108.303 |
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H8 |
C1 |
H9 |
106.866 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.