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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
B3PW91/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1330 |
-0.5001 |
0.0000 |
|
1.2273 |
0.1657 |
0.0000 |
| C2 |
0.0000 |
0.4714 |
0.0000 |
|
-0.1309 |
-0.4528 |
0.0000 |
| C3 |
1.2864 |
0.1469 |
0.0000 |
|
-1.2765 |
0.2162 |
0.0000 |
| H4 |
1.6095 |
-0.8890 |
0.0000 |
|
-1.2992 |
1.3011 |
0.0000 |
| H5 |
2.0615 |
0.9032 |
0.0000 |
|
-2.2313 |
-0.2950 |
0.0000 |
| H6 |
-0.2721 |
1.5245 |
0.0000 |
|
-0.1621 |
-1.5401 |
0.0000 |
| H7 |
-0.7761 |
-1.5309 |
0.0000 |
|
1.1708 |
1.2550 |
0.0000 |
| H8 |
-1.7716 |
-0.3583 |
0.8766 |
|
1.8014 |
-0.1479 |
0.8766 |
| H9 |
-1.7716 |
-0.3583 |
-0.8766 |
|
1.8014 |
-0.1479 |
-0.8766 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4925 |
2.5043 |
2.7699 |
3.4891 |
2.2000 |
1.0908 |
1.0938 |
1.0938 |
| C2 |
1.4925 |
|
1.3267 |
2.1074 |
2.1063 |
1.0877 |
2.1474 |
2.1437 |
2.1437 |
| C3 |
2.5043 |
1.3267 |
|
1.0851 |
1.0830 |
2.0800 |
2.6587 |
3.2210 |
3.2210 |
| H4 |
2.7699 |
2.1074 |
1.0851 |
| 1.8483 |
3.0602 |
2.4704 |
3.5330 |
3.5330 |
| H5 |
3.4891 |
2.1063 |
1.0830 |
1.8483 |
| 2.4149 |
3.7386 |
4.1295 |
4.1295 |
| H6 |
2.2000 |
1.0877 |
2.0800 |
3.0602 |
2.4149 |
| 3.0966 |
2.5616 |
2.5616 |
| H7 |
1.0908 |
2.1474 |
2.6587 |
2.4704 |
3.7386 |
3.0966 |
| 1.7704 |
1.7704 |
| H8 |
1.0938 |
2.1437 |
3.2210 |
3.5330 |
4.1295 |
2.5616 |
1.7704 |
| 1.7533 |
| H9 |
1.0938 |
2.1437 |
3.2210 |
3.5330 |
4.1295 |
2.5616 |
1.7704 |
1.7533 |
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Maximum atom distance is 4.1295Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.229 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.126 |
|
C2 |
C1 |
H7 |
111.515 |
|
C2 |
C1 |
H8 |
111.029 |
|
C2 |
C1 |
H9 |
111.029 |
|
C2 |
C3 |
H4 |
121.484 |
|
C2 |
C3 |
H5 |
121.545 |
|
C3 |
C2 |
H6 |
118.645 |
|
H4 |
C3 |
H5 |
116.971 |
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H7 |
C1 |
H8 |
108.272 |
|
H7 |
C1 |
H9 |
108.272 |
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H8 |
C1 |
H9 |
106.534 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.