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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
B3PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1350 |
-0.5016 |
0.0000 |
|
-1.2297 |
-0.1665 |
0.0000 |
| C2 |
0.0000 |
0.4728 |
0.0000 |
|
0.1314 |
0.4542 |
0.0000 |
| C3 |
1.2890 |
0.1484 |
0.0000 |
|
1.2795 |
-0.2157 |
0.0000 |
| H4 |
1.6145 |
-0.8891 |
0.0000 |
|
1.3038 |
-1.3028 |
0.0000 |
| H5 |
2.0687 |
0.9036 |
0.0000 |
|
2.2383 |
0.2931 |
0.0000 |
| H6 |
-0.2777 |
1.5270 |
0.0000 |
|
0.1576 |
1.5441 |
0.0000 |
| H7 |
-0.7764 |
-1.5351 |
0.0000 |
|
-1.1724 |
-1.2589 |
0.0000 |
| H8 |
-1.7767 |
-0.3620 |
0.8788 |
|
-1.8073 |
0.1460 |
0.8788 |
| H9 |
-1.7767 |
-0.3620 |
-0.8788 |
|
-1.8073 |
0.1460 |
-0.8788 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4959 |
2.5097 |
2.7767 |
3.4983 |
2.2024 |
1.0939 |
1.0971 |
1.0971 |
| C2 |
1.4959 |
|
1.3292 |
2.1123 |
2.1131 |
1.0902 |
2.1528 |
2.1508 |
2.1508 |
| C3 |
2.5097 |
1.3292 |
|
1.0874 |
1.0855 |
2.0869 |
2.6646 |
3.2298 |
3.2298 |
| H4 |
2.7767 |
2.1123 |
1.0874 |
| 1.8494 |
3.0690 |
2.4767 |
3.5427 |
3.5427 |
| H5 |
3.4983 |
2.1131 |
1.0855 |
1.8494 |
| 2.4278 |
3.7472 |
4.1426 |
4.1426 |
| H6 |
2.2024 |
1.0902 |
2.0869 |
3.0690 |
2.4278 |
| 3.1025 |
2.5666 |
2.5666 |
| H7 |
1.0939 |
2.1528 |
2.6646 |
2.4767 |
3.7472 |
3.1025 |
| 1.7745 |
1.7745 |
| H8 |
1.0971 |
2.1508 |
3.2298 |
3.5427 |
4.1426 |
2.5666 |
1.7745 |
| 1.7576 |
| H9 |
1.0971 |
2.1508 |
3.2298 |
3.5427 |
4.1426 |
2.5666 |
1.7745 |
1.7576 |
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Maximum atom distance is 4.1426Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.224 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
115.890 |
|
C2 |
C1 |
H7 |
111.513 |
|
C2 |
C1 |
H8 |
111.154 |
|
C2 |
C1 |
H9 |
111.154 |
|
C2 |
C3 |
H4 |
121.546 |
|
C2 |
C3 |
H5 |
121.787 |
|
C3 |
C2 |
H6 |
118.886 |
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H4 |
C3 |
H5 |
116.667 |
|
H7 |
C1 |
H8 |
108.179 |
|
H7 |
C1 |
H9 |
108.179 |
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H8 |
C1 |
H9 |
106.459 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.