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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
M06-2X/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.1311 |
-0.5027 |
0.0000 |
|
1.2256 |
0.1728 |
0.0000 |
C2 |
0.0000 |
0.4756 |
0.0000 |
|
-0.1306 |
-0.4573 |
0.0000 |
C3 |
1.2828 |
0.1471 |
0.0000 |
|
-1.2738 |
0.2108 |
0.0000 |
H4 |
1.5960 |
-0.8903 |
0.0000 |
|
-1.2902 |
1.2943 |
0.0000 |
H5 |
2.0597 |
0.8992 |
0.0000 |
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-2.2274 |
-0.2991 |
0.0000 |
H6 |
-0.2711 |
1.5268 |
0.0000 |
|
-0.1586 |
-1.5426 |
0.0000 |
H7 |
-0.7623 |
-1.5274 |
0.0000 |
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1.1524 |
1.2594 |
0.0000 |
H8 |
-1.7662 |
-0.3641 |
0.8766 |
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1.7983 |
-0.1348 |
0.8766 |
H9 |
-1.7662 |
-0.3641 |
-0.8766 |
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1.7983 |
-0.1348 |
-0.8766 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.4955 |
2.4998 |
2.7544 |
3.4851 |
2.2042 |
1.0890 |
1.0913 |
1.0913 |
C2 |
1.4955 |
|
1.3241 |
2.1006 |
2.1028 |
1.0856 |
2.1431 |
2.1431 |
2.1431 |
C3 |
2.4998 |
1.3241 |
|
1.0836 |
1.0813 |
2.0780 |
2.6431 |
3.2134 |
3.2134 |
H4 |
2.7544 |
2.1006 |
1.0836 |
| 1.8486 |
3.0542 |
2.4428 |
3.5142 |
3.5142 |
H5 |
3.4851 |
2.1028 |
1.0813 |
1.8486 |
| 2.4138 |
3.7218 |
4.1233 |
4.1233 |
H6 |
2.2042 |
1.0856 |
2.0780 |
3.0542 |
2.4138 |
| 3.0934 |
2.5650 |
2.5650 |
H7 |
1.0890 |
2.1431 |
2.6431 |
2.4428 |
3.7218 |
3.0934 |
| 1.7690 |
1.7690 |
H8 |
1.0913 |
2.1431 |
3.2134 |
3.5142 |
4.1233 |
2.5650 |
1.7690 |
| 1.7531 |
H9 |
1.0913 |
2.1431 |
3.2134 |
3.5142 |
4.1233 |
2.5650 |
1.7690 |
1.7531 |
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Maximum atom distance is 4.1233Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.780 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
116.398 |
|
C2 |
C1 |
H7 |
111.064 |
C2 |
C1 |
H8 |
110.923 |
|
C2 |
C1 |
H9 |
110.923 |
C2 |
C3 |
H4 |
121.164 |
|
C2 |
C3 |
H5 |
121.568 |
C3 |
C2 |
H6 |
118.822 |
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H4 |
C3 |
H5 |
117.268 |
H7 |
C1 |
H8 |
108.455 |
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H7 |
C1 |
H9 |
108.455 |
H8 |
C1 |
H9 |
106.878 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.