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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
PBEPBEultrafine/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.1395 |
-0.4975 |
0.0000 |
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-1.2320 |
-0.1677 |
0.0000 |
C2 |
0.0000 |
0.4739 |
0.0000 |
|
0.1293 |
0.4559 |
0.0000 |
C3 |
1.2942 |
0.1420 |
0.0000 |
|
1.2838 |
-0.2165 |
0.0000 |
H4 |
1.6134 |
-0.9030 |
0.0000 |
|
1.3058 |
-1.3089 |
0.0000 |
H5 |
2.0782 |
0.8998 |
0.0000 |
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2.2448 |
0.2986 |
0.0000 |
H6 |
-0.2702 |
1.5354 |
0.0000 |
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0.1590 |
1.5509 |
0.0000 |
H7 |
-0.7826 |
-1.5364 |
0.0000 |
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-1.1721 |
-1.2645 |
0.0000 |
H8 |
-1.7834 |
-0.3533 |
0.8819 |
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-1.8121 |
0.1468 |
0.8819 |
H9 |
-1.7834 |
-0.3533 |
-0.8819 |
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-1.8121 |
0.1468 |
-0.8819 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.4973 |
2.5163 |
2.7826 |
3.5080 |
2.2110 |
1.0985 |
1.1015 |
1.1015 |
C2 |
1.4973 |
|
1.3360 |
2.1210 |
2.1214 |
1.0954 |
2.1572 |
2.1546 |
2.1546 |
C3 |
2.5163 |
1.3360 |
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1.0927 |
1.0903 |
2.0949 |
2.6702 |
3.2395 |
3.2395 |
H4 |
2.7826 |
2.1210 |
1.0927 |
| 1.8617 |
3.0812 |
2.4783 |
3.5522 |
3.5522 |
H5 |
3.5080 |
2.1214 |
1.0903 |
1.8617 |
| 2.4328 |
3.7575 |
4.1545 |
4.1545 |
H6 |
2.2110 |
1.0954 |
2.0949 |
3.0812 |
2.4328 |
| 3.1142 |
2.5758 |
2.5758 |
H7 |
1.0985 |
2.1572 |
2.6702 |
2.4783 |
3.7575 |
3.1142 |
| 1.7830 |
1.7830 |
H8 |
1.1015 |
2.1546 |
3.2395 |
3.5522 |
4.1545 |
2.5758 |
1.7830 |
| 1.7639 |
H9 |
1.1015 |
2.1546 |
3.2395 |
3.5522 |
4.1545 |
2.5758 |
1.7830 |
1.7639 |
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Maximum atom distance is 4.1545Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
125.172 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
116.167 |
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C2 |
C1 |
H7 |
111.485 |
C2 |
C1 |
H8 |
111.095 |
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C2 |
C1 |
H9 |
111.095 |
C2 |
C3 |
H4 |
121.367 |
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C2 |
C3 |
H5 |
121.594 |
C3 |
C2 |
H6 |
118.660 |
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H4 |
C3 |
H5 |
117.039 |
H7 |
C1 |
H8 |
108.288 |
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H7 |
C1 |
H9 |
108.288 |
H8 |
C1 |
H9 |
106.394 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.