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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
CCSD(T)/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1406 |
-0.4965 |
0.0000 |
|
-1.2325 |
-0.1683 |
0.0000 |
| C2 |
0.0000 |
0.4811 |
0.0000 |
|
0.1305 |
0.4630 |
0.0000 |
| C3 |
1.2928 |
0.1362 |
0.0000 |
|
1.2812 |
-0.2197 |
0.0000 |
| H4 |
1.5954 |
-0.9056 |
0.0000 |
|
1.2898 |
-1.3045 |
0.0000 |
| H5 |
2.0767 |
0.8832 |
0.0000 |
|
2.2384 |
0.2865 |
0.0000 |
| H6 |
-0.2611 |
1.5360 |
0.0000 |
|
0.1655 |
1.5492 |
0.0000 |
| H7 |
-0.7740 |
-1.5246 |
0.0000 |
|
-1.1587 |
-1.2574 |
0.0000 |
| H8 |
-1.7751 |
-0.3568 |
0.8794 |
|
-1.8053 |
0.1382 |
0.8794 |
| H9 |
-1.7751 |
-0.3568 |
-0.8794 |
|
-1.8053 |
0.1382 |
-0.8794 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5022 |
2.5143 |
2.7664 |
3.5006 |
2.2146 |
1.0916 |
1.0934 |
1.0934 |
| C2 |
1.5022 |
|
1.3380 |
2.1138 |
2.1153 |
1.0868 |
2.1498 |
2.1509 |
2.1509 |
| C3 |
2.5143 |
1.3380 |
|
1.0848 |
1.0828 |
2.0914 |
2.6514 |
3.2293 |
3.2293 |
| H4 |
2.7664 |
2.1138 |
1.0848 |
| 1.8524 |
3.0672 |
2.4489 |
3.5263 |
3.5263 |
| H5 |
3.5006 |
2.1153 |
1.0828 |
1.8524 |
| 2.4272 |
3.7315 |
4.1409 |
4.1409 |
| H6 |
2.2146 |
1.0868 |
2.0914 |
3.0672 |
2.4272 |
| 3.1033 |
2.5785 |
2.5785 |
| H7 |
1.0916 |
2.1498 |
2.6514 |
2.4489 |
3.7315 |
3.1033 |
| 1.7718 |
1.7718 |
| H8 |
1.0934 |
2.1509 |
3.2293 |
3.5263 |
4.1409 |
2.5785 |
1.7718 |
| 1.7588 |
| H9 |
1.0934 |
2.1509 |
3.2293 |
3.5263 |
4.1409 |
2.5785 |
1.7718 |
1.7588 |
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Maximum atom distance is 4.1409Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.467 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.697 |
|
C2 |
C1 |
H7 |
110.974 |
|
C2 |
C1 |
H8 |
110.949 |
|
C2 |
C1 |
H9 |
110.949 |
|
C2 |
C3 |
H4 |
121.131 |
|
C2 |
C3 |
H5 |
121.446 |
|
C3 |
C2 |
H6 |
118.837 |
|
H4 |
C3 |
H5 |
117.424 |
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H7 |
C1 |
H8 |
108.372 |
|
H7 |
C1 |
H9 |
108.372 |
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H8 |
C1 |
H9 |
107.087 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.