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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
MP4/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.1516 |
-0.4944 |
0.0000 |
|
-1.2416 |
-0.1704 |
0.0000 |
C2 |
0.0000 |
0.4835 |
0.0000 |
|
0.1286 |
0.4661 |
0.0000 |
C3 |
1.3055 |
0.1314 |
0.0000 |
|
1.2934 |
-0.2204 |
0.0000 |
H4 |
1.6114 |
-0.9243 |
0.0000 |
|
1.3076 |
-1.3196 |
0.0000 |
H5 |
2.1020 |
0.8861 |
0.0000 |
|
2.2619 |
0.2952 |
0.0000 |
H6 |
-0.2615 |
1.5538 |
0.0000 |
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0.1611 |
1.5674 |
0.0000 |
H7 |
-0.7869 |
-1.5381 |
0.0000 |
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-1.1675 |
-1.2735 |
0.0000 |
H8 |
-1.7941 |
-0.3502 |
0.8903 |
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-1.8226 |
0.1395 |
0.8903 |
H9 |
-1.7941 |
-0.3502 |
-0.8903 |
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-1.8226 |
0.1395 |
-0.8903 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5108 |
2.5356 |
2.7962 |
3.5344 |
2.2333 |
1.1055 |
1.1073 |
1.1073 |
C2 |
1.5108 |
|
1.3521 |
2.1398 |
2.1402 |
1.1018 |
2.1693 |
2.1694 |
2.1694 |
C3 |
2.5356 |
1.3521 |
|
1.0992 |
1.0972 |
2.1163 |
2.6768 |
3.2606 |
3.2606 |
H4 |
2.7962 |
2.1398 |
1.0992 |
| 1.8757 |
3.1063 |
2.4755 |
3.5664 |
3.5664 |
H5 |
3.5344 |
2.1402 |
1.0972 |
1.8757 |
| 2.4560 |
3.7712 |
4.1833 |
4.1833 |
H6 |
2.2333 |
1.1018 |
2.1163 |
3.1063 |
2.4560 |
| 3.1362 |
2.6013 |
2.6013 |
H7 |
1.1055 |
2.1693 |
2.6768 |
2.4755 |
3.7712 |
3.1362 |
| 1.7939 |
1.7939 |
H8 |
1.1073 |
2.1694 |
3.2606 |
3.5664 |
4.1833 |
2.6013 |
1.7939 |
| 1.7805 |
H9 |
1.1073 |
2.1694 |
3.2606 |
3.5664 |
4.1833 |
2.6013 |
1.7939 |
1.7805 |
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Maximum atom distance is 4.1833Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.571 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
116.610 |
|
C2 |
C1 |
H7 |
111.072 |
C2 |
C1 |
H8 |
110.975 |
|
C2 |
C1 |
H9 |
110.975 |
C2 |
C3 |
H4 |
121.250 |
|
C2 |
C3 |
H5 |
121.454 |
C3 |
C2 |
H6 |
118.819 |
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H4 |
C3 |
H5 |
117.295 |
H7 |
C1 |
H8 |
108.324 |
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H7 |
C1 |
H9 |
108.324 |
H8 |
C1 |
H9 |
107.025 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.