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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
mPW1PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1359 |
-0.4991 |
0.0000 |
|
-1.2295 |
-0.1666 |
0.0000 |
| C2 |
0.0000 |
0.4740 |
0.0000 |
|
0.1307 |
0.4556 |
0.0000 |
| C3 |
1.2894 |
0.1448 |
0.0000 |
|
1.2793 |
-0.2162 |
0.0000 |
| H4 |
1.6113 |
-0.8935 |
0.0000 |
|
1.3026 |
-1.3030 |
0.0000 |
| H5 |
2.0708 |
0.8980 |
0.0000 |
|
2.2381 |
0.2924 |
0.0000 |
| H6 |
-0.2730 |
1.5289 |
0.0000 |
|
0.1590 |
1.5449 |
0.0000 |
| H7 |
-0.7776 |
-1.5322 |
0.0000 |
|
-1.1698 |
-1.2585 |
0.0000 |
| H8 |
-1.7761 |
-0.3599 |
0.8792 |
|
-1.8065 |
0.1437 |
0.8792 |
| H9 |
-1.7761 |
-0.3599 |
-0.8792 |
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-1.8065 |
0.1437 |
-0.8792 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4957 |
2.5093 |
2.7754 |
3.4978 |
2.2039 |
1.0935 |
1.0964 |
1.0964 |
| C2 |
1.4957 |
|
1.3307 |
2.1134 |
2.1138 |
1.0896 |
2.1516 |
2.1501 |
2.1501 |
| C3 |
2.5093 |
1.3307 |
|
1.0871 |
1.0853 |
2.0873 |
2.6617 |
3.2287 |
3.2287 |
| H4 |
2.7754 |
2.1134 |
1.0871 |
| 1.8494 |
3.0690 |
2.4729 |
3.5401 |
3.5401 |
| H5 |
3.4978 |
2.1138 |
1.0853 |
1.8494 |
| 2.4273 |
3.7442 |
4.1417 |
4.1417 |
| H6 |
2.2039 |
1.0896 |
2.0873 |
3.0690 |
2.4273 |
| 3.1024 |
2.5689 |
2.5689 |
| H7 |
1.0935 |
2.1516 |
2.6617 |
2.4729 |
3.7442 |
3.1024 |
| 1.7732 |
1.7732 |
| H8 |
1.0964 |
2.1501 |
3.2287 |
3.5401 |
4.1417 |
2.5689 |
1.7732 |
| 1.7584 |
| H9 |
1.0964 |
2.1501 |
3.2287 |
3.5401 |
4.1417 |
2.5689 |
1.7732 |
1.7584 |
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Maximum atom distance is 4.1417Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.093 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.073 |
|
C2 |
C1 |
H7 |
111.458 |
|
C2 |
C1 |
H8 |
111.147 |
|
C2 |
C1 |
H9 |
111.147 |
|
C2 |
C3 |
H4 |
121.550 |
|
C2 |
C3 |
H5 |
121.735 |
|
C3 |
C2 |
H6 |
118.834 |
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H4 |
C3 |
H5 |
116.715 |
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H7 |
C1 |
H8 |
108.137 |
|
H7 |
C1 |
H9 |
108.137 |
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H8 |
C1 |
H9 |
106.620 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.