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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
CCD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1367 |
-0.5042 |
0.0000 |
|
-1.2322 |
-0.1671 |
0.0000 |
| C2 |
0.0000 |
0.4790 |
0.0000 |
|
0.1336 |
0.4600 |
0.0000 |
| C3 |
1.2891 |
0.1468 |
0.0000 |
|
1.2789 |
-0.2186 |
0.0000 |
| H4 |
1.6075 |
-0.8899 |
0.0000 |
|
1.2955 |
-1.3029 |
0.0000 |
| H5 |
2.0694 |
0.8974 |
0.0000 |
|
2.2376 |
0.2846 |
0.0000 |
| H6 |
-0.2748 |
1.5306 |
0.0000 |
|
0.1630 |
1.5465 |
0.0000 |
| H7 |
-0.7693 |
-1.5320 |
0.0000 |
|
-1.1661 |
-1.2566 |
0.0000 |
| H8 |
-1.7734 |
-0.3680 |
0.8787 |
|
-1.8057 |
0.1413 |
0.8787 |
| H9 |
-1.7734 |
-0.3680 |
-0.8787 |
|
-1.8057 |
0.1413 |
-0.8787 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5029 |
2.5116 |
2.7712 |
3.4991 |
2.2098 |
1.0915 |
1.0937 |
1.0937 |
| C2 |
1.5029 |
|
1.3312 |
2.1114 |
2.1113 |
1.0869 |
2.1532 |
2.1528 |
2.1528 |
| C3 |
2.5116 |
1.3312 |
|
1.0845 |
1.0827 |
2.0882 |
2.6562 |
3.2274 |
3.2274 |
| H4 |
2.7712 |
2.1114 |
1.0845 |
| 1.8460 |
3.0662 |
2.4620 |
3.5320 |
3.5320 |
| H5 |
3.4991 |
2.1113 |
1.0827 |
1.8460 |
| 2.4282 |
3.7364 |
4.1401 |
4.1401 |
| H6 |
2.2098 |
1.0869 |
2.0882 |
3.0662 |
2.4282 |
| 3.1023 |
2.5734 |
2.5734 |
| H7 |
1.0915 |
2.1532 |
2.6562 |
2.4620 |
3.7364 |
3.1023 |
| 1.7707 |
1.7707 |
| H8 |
1.0937 |
2.1528 |
3.2274 |
3.5320 |
4.1401 |
2.5734 |
1.7707 |
| 1.7574 |
| H9 |
1.0937 |
2.1528 |
3.2274 |
3.5320 |
4.1401 |
2.5734 |
1.7707 |
1.7574 |
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Maximum atom distance is 4.1401Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.692 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.212 |
|
C2 |
C1 |
H7 |
111.189 |
|
C2 |
C1 |
H8 |
111.031 |
|
C2 |
C1 |
H9 |
111.031 |
|
C2 |
C3 |
H4 |
121.525 |
|
C2 |
C3 |
H5 |
121.661 |
|
C3 |
C2 |
H6 |
119.096 |
|
H4 |
C3 |
H5 |
116.814 |
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H7 |
C1 |
H8 |
108.253 |
|
H7 |
C1 |
H9 |
108.253 |
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H8 |
C1 |
H9 |
106.924 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.