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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
B3LYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1338 |
-0.5053 |
0.0000 |
|
1.2295 |
0.1710 |
0.0000 |
| C2 |
0.0000 |
0.4721 |
0.0000 |
|
-0.1310 |
-0.4536 |
0.0000 |
| C3 |
1.2875 |
0.1523 |
0.0000 |
|
-1.2792 |
0.2108 |
0.0000 |
| H4 |
1.6151 |
-0.8808 |
0.0000 |
|
-1.3074 |
1.2942 |
0.0000 |
| H5 |
2.0598 |
0.9098 |
0.0000 |
|
-2.2313 |
-0.3027 |
0.0000 |
| H6 |
-0.2772 |
1.5225 |
0.0000 |
|
-0.1560 |
-1.5397 |
0.0000 |
| H7 |
-0.7744 |
-1.5345 |
0.0000 |
|
1.1697 |
1.2595 |
0.0000 |
| H8 |
-1.7727 |
-0.3660 |
0.8762 |
|
1.8046 |
-0.1401 |
0.8762 |
| H9 |
-1.7727 |
-0.3660 |
-0.8762 |
|
1.8046 |
-0.1401 |
-0.8762 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4970 |
2.5090 |
2.7745 |
3.4931 |
2.2013 |
1.0902 |
1.0933 |
1.0933 |
| C2 |
1.4970 |
|
1.3266 |
2.1069 |
2.1058 |
1.0864 |
2.1509 |
2.1477 |
2.1477 |
| C3 |
2.5090 |
1.3266 |
|
1.0838 |
1.0817 |
2.0798 |
2.6640 |
3.2250 |
3.2250 |
| H4 |
2.7745 |
2.1069 |
1.0838 |
| 1.8449 |
3.0589 |
2.4773 |
3.5369 |
3.5369 |
| H5 |
3.4931 |
2.1058 |
1.0817 |
1.8449 |
| 2.4160 |
3.7426 |
4.1331 |
4.1331 |
| H6 |
2.2013 |
1.0864 |
2.0798 |
3.0589 |
2.4160 |
| 3.0972 |
2.5633 |
2.5633 |
| H7 |
1.0902 |
2.1509 |
2.6640 |
2.4773 |
3.7426 |
3.0972 |
| 1.7691 |
1.7691 |
| H8 |
1.0933 |
2.1477 |
3.2250 |
3.5369 |
4.1331 |
2.5633 |
1.7691 |
| 1.7524 |
| H9 |
1.0933 |
2.1477 |
3.2250 |
3.5369 |
4.1331 |
2.5633 |
1.7691 |
1.7524 |
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Maximum atom distance is 4.1331Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.289 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
115.980 |
|
C2 |
C1 |
H7 |
111.513 |
|
C2 |
C1 |
H8 |
111.062 |
|
C2 |
C1 |
H9 |
111.062 |
|
C2 |
C3 |
H4 |
121.543 |
|
C2 |
C3 |
H5 |
121.609 |
|
C3 |
C2 |
H6 |
118.731 |
|
H4 |
C3 |
H5 |
116.848 |
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H7 |
C1 |
H8 |
108.237 |
|
H7 |
C1 |
H9 |
108.237 |
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H8 |
C1 |
H9 |
106.539 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.