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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
CISD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1484 |
-0.5052 |
0.0000 |
|
1.2452 |
0.1535 |
0.0000 |
| C2 |
0.0000 |
0.4817 |
0.0000 |
|
-0.1386 |
-0.4613 |
0.0000 |
| C3 |
1.3008 |
0.1468 |
0.0000 |
|
-1.2880 |
0.2336 |
0.0000 |
| H4 |
1.6259 |
-0.8926 |
0.0000 |
|
-1.3004 |
1.3225 |
0.0000 |
| H5 |
2.0873 |
0.8968 |
0.0000 |
|
-2.2570 |
-0.2585 |
0.0000 |
| H6 |
-0.2786 |
1.5369 |
0.0000 |
|
-0.1752 |
-1.5520 |
0.0000 |
| H7 |
-0.7771 |
-1.5377 |
0.0000 |
|
1.1866 |
1.2491 |
0.0000 |
| H8 |
-1.7858 |
-0.3714 |
0.8849 |
|
1.8171 |
-0.1580 |
0.8849 |
| H9 |
-1.7858 |
-0.3714 |
-0.8849 |
|
1.8171 |
-0.1580 |
-0.8849 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5142 |
2.5345 |
2.8012 |
3.5264 |
2.2196 |
1.0972 |
1.0987 |
1.0987 |
| C2 |
1.5142 |
|
1.3432 |
2.1288 |
2.1282 |
1.0914 |
2.1637 |
2.1678 |
2.1678 |
| C3 |
2.5345 |
1.3432 |
|
1.0890 |
1.0868 |
2.1040 |
2.6749 |
3.2524 |
3.2524 |
| H4 |
2.8012 |
2.1288 |
1.0890 |
| 1.8479 |
3.0869 |
2.4881 |
3.5628 |
3.5628 |
| H5 |
3.5264 |
2.1282 |
1.0868 |
1.8479 |
| 2.4510 |
3.7592 |
4.1703 |
4.1703 |
| H6 |
2.2196 |
1.0914 |
2.1040 |
3.0869 |
2.4510 |
| 3.1147 |
2.5876 |
2.5876 |
| H7 |
1.0972 |
2.1637 |
2.6749 |
2.4881 |
3.7592 |
3.1147 |
| 1.7778 |
1.7778 |
| H8 |
1.0987 |
2.1678 |
3.2524 |
3.5628 |
4.1703 |
2.5876 |
1.7778 |
| 1.7697 |
| H9 |
1.0987 |
2.1678 |
3.2524 |
3.5628 |
4.1703 |
2.5876 |
1.7778 |
1.7697 |
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Maximum atom distance is 4.1703Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.890 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
115.880 |
|
C2 |
C1 |
H7 |
110.893 |
|
C2 |
C1 |
H8 |
111.135 |
|
C2 |
C1 |
H9 |
111.135 |
|
C2 |
C3 |
H4 |
121.806 |
|
C2 |
C3 |
H5 |
121.920 |
|
C3 |
C2 |
H6 |
119.229 |
|
H4 |
C3 |
H5 |
116.274 |
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H7 |
C1 |
H8 |
108.116 |
|
H7 |
C1 |
H9 |
108.116 |
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H8 |
C1 |
H9 |
107.297 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.