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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
SVWN/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.1317 |
-0.4817 |
0.0000 |
|
1.2195 |
0.1600 |
0.0000 |
C2 |
0.0000 |
0.4736 |
0.0000 |
|
-0.1272 |
-0.4562 |
0.0000 |
C3 |
1.2861 |
0.1279 |
0.0000 |
|
-1.2732 |
0.2223 |
0.0000 |
H4 |
1.5866 |
-0.9272 |
0.0000 |
|
-1.2792 |
1.3193 |
0.0000 |
H5 |
2.0870 |
0.8734 |
0.0000 |
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-2.2450 |
-0.2807 |
0.0000 |
H6 |
-0.2616 |
1.5420 |
0.0000 |
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-0.1622 |
-1.5556 |
0.0000 |
H7 |
-0.7767 |
-1.5254 |
0.0000 |
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1.1579 |
1.2607 |
0.0000 |
H8 |
-1.7811 |
-0.3408 |
0.8830 |
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1.8072 |
-0.1501 |
0.8830 |
H9 |
-1.7811 |
-0.3408 |
-0.8830 |
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1.8072 |
-0.1501 |
-0.8830 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.4810 |
2.4935 |
2.7545 |
3.4923 |
2.2028 |
1.1024 |
1.1051 |
1.1051 |
C2 |
1.4810 |
|
1.3318 |
2.1165 |
2.1250 |
1.0999 |
2.1446 |
2.1483 |
2.1483 |
C3 |
2.4935 |
1.3318 |
|
1.0970 |
1.0942 |
2.0965 |
2.6436 |
3.2260 |
3.2260 |
H4 |
2.7545 |
2.1165 |
1.0970 |
| 1.8689 |
3.0842 |
2.4378 |
3.5305 |
3.5305 |
H5 |
3.4923 |
2.1250 |
1.0942 |
1.8689 |
| 2.4419 |
3.7357 |
4.1493 |
4.1493 |
H6 |
2.2028 |
1.0999 |
2.0965 |
3.0842 |
2.4419 |
| 3.1104 |
2.5756 |
2.5756 |
H7 |
1.1024 |
2.1446 |
2.6436 |
2.4378 |
3.7357 |
3.1104 |
| 1.7865 |
1.7865 |
H8 |
1.1051 |
2.1483 |
3.2260 |
3.5305 |
4.1493 |
2.5756 |
1.7865 |
| 1.7660 |
H9 |
1.1051 |
2.1483 |
3.2260 |
3.5305 |
4.1493 |
2.5756 |
1.7865 |
1.7660 |
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Maximum atom distance is 4.1493Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.786 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
116.411 |
|
C2 |
C1 |
H7 |
111.385 |
C2 |
C1 |
H8 |
111.521 |
|
C2 |
C1 |
H9 |
111.521 |
C2 |
C3 |
H4 |
120.938 |
|
C2 |
C3 |
H5 |
122.005 |
C3 |
C2 |
H6 |
118.803 |
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H4 |
C3 |
H5 |
117.057 |
H7 |
C1 |
H8 |
108.052 |
|
H7 |
C1 |
H9 |
108.052 |
H8 |
C1 |
H9 |
106.072 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.