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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
CCSD=FULL/cc-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1317 |
-0.4979 |
0.0000 |
|
1.2251 |
0.1667 |
0.0000 |
| C2 |
0.0000 |
0.4756 |
0.0000 |
|
-0.1311 |
-0.4572 |
0.0000 |
| C3 |
1.2833 |
0.1421 |
0.0000 |
|
-1.2727 |
0.2172 |
0.0000 |
| H4 |
1.5928 |
-0.8920 |
0.0000 |
|
-1.2852 |
1.2965 |
0.0000 |
| H5 |
2.0587 |
0.8901 |
0.0000 |
|
-2.2243 |
-0.2882 |
0.0000 |
| H6 |
-0.2653 |
1.5240 |
0.0000 |
|
-0.1651 |
-1.5380 |
0.0000 |
| H7 |
-0.7674 |
-1.5210 |
0.0000 |
|
1.1570 |
1.2505 |
0.0000 |
| H8 |
-1.7640 |
-0.3598 |
0.8745 |
|
1.7948 |
-0.1404 |
0.8745 |
| H9 |
-1.7640 |
-0.3598 |
-0.8745 |
|
1.7948 |
-0.1404 |
-0.8745 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4929 |
2.4984 |
2.7529 |
3.4793 |
2.1997 |
1.0860 |
1.0880 |
1.0880 |
| C2 |
1.4929 |
|
1.3259 |
2.0994 |
2.1000 |
1.0814 |
2.1390 |
2.1388 |
2.1388 |
| C3 |
2.4984 |
1.3259 |
|
1.0794 |
1.0774 |
2.0755 |
2.6403 |
3.2098 |
3.2098 |
| H4 |
2.7529 |
2.0994 |
1.0794 |
| 1.8420 |
3.0478 |
2.4426 |
3.5094 |
3.5094 |
| H5 |
3.4793 |
2.1000 |
1.0774 |
1.8420 |
| 2.4088 |
3.7149 |
4.1158 |
4.1158 |
| H6 |
2.1997 |
1.0814 |
2.0755 |
3.0478 |
2.4088 |
| 3.0861 |
2.5612 |
2.5612 |
| H7 |
1.0860 |
2.1390 |
2.6403 |
2.4426 |
3.7149 |
3.0861 |
| 1.7625 |
1.7625 |
| H8 |
1.0880 |
2.1388 |
3.2098 |
3.5094 |
4.1158 |
2.5612 |
1.7625 |
| 1.7491 |
| H9 |
1.0880 |
2.1388 |
3.2098 |
3.5094 |
4.1158 |
2.5612 |
1.7625 |
1.7491 |
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Maximum atom distance is 4.1158Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.726 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.504 |
|
C2 |
C1 |
H7 |
111.103 |
|
C2 |
C1 |
H8 |
110.963 |
|
C2 |
C1 |
H9 |
110.963 |
|
C2 |
C3 |
H4 |
121.234 |
|
C2 |
C3 |
H5 |
121.457 |
|
C3 |
C2 |
H6 |
118.769 |
|
H4 |
C3 |
H5 |
117.310 |
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H7 |
C1 |
H8 |
108.335 |
|
H7 |
C1 |
H9 |
108.335 |
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H8 |
C1 |
H9 |
106.995 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.