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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
MP3/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.1396 |
-0.4992 |
0.0000 |
|
-1.2327 |
-0.1678 |
0.0000 |
C2 |
0.0000 |
0.4800 |
0.0000 |
|
0.1316 |
0.4617 |
0.0000 |
C3 |
1.2909 |
0.1408 |
0.0000 |
|
1.2801 |
-0.2184 |
0.0000 |
H4 |
1.6072 |
-0.8994 |
0.0000 |
|
1.2992 |
-1.3054 |
0.0000 |
H5 |
2.0778 |
0.8884 |
0.0000 |
|
2.2417 |
0.2849 |
0.0000 |
H6 |
-0.2709 |
1.5356 |
0.0000 |
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0.1603 |
1.5511 |
0.0000 |
H7 |
-0.7704 |
-1.5291 |
0.0000 |
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-1.1600 |
-1.2595 |
0.0000 |
H8 |
-1.7761 |
-0.3626 |
0.8816 |
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-1.8074 |
0.1380 |
0.8816 |
H9 |
-1.7761 |
-0.3626 |
-0.8816 |
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-1.8074 |
0.1380 |
-0.8816 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5025 |
2.5133 |
2.7758 |
3.5038 |
2.2125 |
1.0941 |
1.0959 |
1.0959 |
C2 |
1.5025 |
|
1.3348 |
2.1180 |
2.1176 |
1.0898 |
2.1518 |
2.1545 |
2.1545 |
C3 |
2.5133 |
1.3348 |
|
1.0872 |
1.0854 |
2.0940 |
2.6529 |
3.2307 |
3.2307 |
H4 |
2.7758 |
2.1180 |
1.0872 |
| 1.8487 |
3.0752 |
2.4596 |
3.5373 |
3.5373 |
H5 |
3.5038 |
2.1176 |
1.0854 |
1.8487 |
| 2.4363 |
3.7359 |
4.1467 |
4.1467 |
H6 |
2.2125 |
1.0898 |
2.0940 |
3.0752 |
2.4363 |
| 3.1052 |
2.5780 |
2.5780 |
H7 |
1.0941 |
2.1518 |
2.6529 |
2.4596 |
3.7359 |
3.1052 |
| 1.7747 |
1.7747 |
H8 |
1.0959 |
2.1545 |
3.2307 |
3.5373 |
4.1467 |
2.5780 |
1.7747 |
| 1.7632 |
H9 |
1.0959 |
2.1545 |
3.2307 |
3.5373 |
4.1467 |
2.5780 |
1.7747 |
1.7632 |
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Maximum atom distance is 4.1467Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.602 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
116.281 |
|
C2 |
C1 |
H7 |
110.956 |
C2 |
C1 |
H8 |
111.054 |
|
C2 |
C1 |
H9 |
111.054 |
C2 |
C3 |
H4 |
121.637 |
|
C2 |
C3 |
H5 |
121.743 |
C3 |
C2 |
H6 |
119.116 |
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H4 |
C3 |
H5 |
116.620 |
H7 |
C1 |
H8 |
108.260 |
|
H7 |
C1 |
H9 |
108.260 |
H8 |
C1 |
H9 |
107.112 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.