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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
HF/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1281 |
-0.5159 |
0.0000 |
|
-1.2296 |
-0.1641 |
0.0000 |
| C2 |
0.0000 |
0.4713 |
0.0000 |
|
0.1376 |
0.4508 |
0.0000 |
| C3 |
1.2795 |
0.1637 |
0.0000 |
|
1.2715 |
-0.2169 |
0.0000 |
| H4 |
1.6153 |
-0.8578 |
0.0000 |
|
1.2945 |
-1.2920 |
0.0000 |
| H5 |
2.0377 |
0.9239 |
0.0000 |
|
2.2187 |
0.2888 |
0.0000 |
| H6 |
-0.2823 |
1.5112 |
0.0000 |
|
0.1711 |
1.5278 |
0.0000 |
| H7 |
-0.7621 |
-1.5344 |
0.0000 |
|
-1.1768 |
-1.2451 |
0.0000 |
| H8 |
-1.7582 |
-0.3790 |
0.8727 |
|
-1.7923 |
0.1508 |
0.8727 |
| H9 |
-1.7582 |
-0.3790 |
-0.8727 |
|
-1.7923 |
0.1508 |
-0.8727 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4991 |
2.5017 |
2.7647 |
3.4779 |
2.1964 |
1.0823 |
1.0851 |
1.0851 |
| C2 |
1.4991 |
|
1.3159 |
2.0918 |
2.0874 |
1.0775 |
2.1456 |
2.1392 |
2.1392 |
| C3 |
2.5017 |
1.3159 |
|
1.0754 |
1.0737 |
2.0627 |
2.6555 |
3.2068 |
3.2068 |
| H4 |
2.7647 |
2.0918 |
1.0754 |
| 1.8312 |
3.0353 |
2.4718 |
3.5173 |
3.5173 |
| H5 |
3.4779 |
2.0874 |
1.0737 |
1.8312 |
| 2.3932 |
3.7259 |
4.1071 |
4.1071 |
| H6 |
2.1964 |
1.0775 |
2.0627 |
3.0353 |
2.3932 |
| 3.0831 |
2.5520 |
2.5520 |
| H7 |
1.0823 |
2.1456 |
2.6555 |
2.4718 |
3.7259 |
3.0831 |
| 1.7576 |
1.7576 |
| H8 |
1.0851 |
2.1392 |
3.2068 |
3.5173 |
4.1071 |
2.5520 |
1.7576 |
| 1.7454 |
| H9 |
1.0851 |
2.1392 |
3.2068 |
3.5173 |
4.1071 |
2.5520 |
1.7576 |
1.7454 |
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Maximum atom distance is 4.1071Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.294 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
115.998 |
|
C2 |
C1 |
H7 |
111.420 |
|
C2 |
C1 |
H8 |
110.726 |
|
C2 |
C1 |
H9 |
110.726 |
|
C2 |
C3 |
H4 |
121.716 |
|
C2 |
C3 |
H5 |
121.409 |
|
C3 |
C2 |
H6 |
118.708 |
|
H4 |
C3 |
H5 |
116.875 |
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H7 |
C1 |
H8 |
108.370 |
|
H7 |
C1 |
H9 |
108.370 |
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H8 |
C1 |
H9 |
107.081 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.