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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/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1410 |
-0.4976 |
0.0000 |
|
-1.2333 |
-0.1682 |
0.0000 |
| C2 |
0.0000 |
0.4805 |
0.0000 |
|
0.1308 |
0.4623 |
0.0000 |
| C3 |
1.2929 |
0.1385 |
0.0000 |
|
1.2817 |
-0.2187 |
0.0000 |
| H4 |
1.6040 |
-0.8992 |
0.0000 |
|
1.2987 |
-1.3019 |
0.0000 |
| H5 |
2.0770 |
0.8833 |
0.0000 |
|
2.2390 |
0.2845 |
0.0000 |
| H6 |
-0.2671 |
1.5330 |
0.0000 |
|
0.1603 |
1.5478 |
0.0000 |
| H7 |
-0.7756 |
-1.5248 |
0.0000 |
|
-1.1614 |
-1.2560 |
0.0000 |
| H8 |
-1.7749 |
-0.3603 |
0.8788 |
|
-1.8059 |
0.1365 |
0.8788 |
| H9 |
-1.7749 |
-0.3603 |
-0.8788 |
|
-1.8059 |
0.1365 |
-0.8788 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5028 |
2.5156 |
2.7742 |
3.5018 |
2.2106 |
1.0902 |
1.0922 |
1.0922 |
| C2 |
1.5028 |
|
1.3374 |
2.1157 |
2.1157 |
1.0859 |
2.1500 |
2.1516 |
2.1516 |
| C3 |
2.5156 |
1.3374 |
|
1.0833 |
1.0815 |
2.0925 |
2.6542 |
3.2299 |
3.2299 |
| H4 |
2.7742 |
2.1157 |
1.0833 |
| 1.8441 |
3.0687 |
2.4605 |
3.5326 |
3.5326 |
| H5 |
3.5018 |
2.1157 |
1.0815 |
1.8441 |
| 2.4326 |
3.7331 |
4.1419 |
4.1419 |
| H6 |
2.2106 |
1.0859 |
2.0925 |
3.0687 |
2.4326 |
| 3.0998 |
2.5749 |
2.5749 |
| H7 |
1.0902 |
2.1500 |
2.6542 |
2.4605 |
3.7331 |
3.0998 |
| 1.7683 |
1.7683 |
| H8 |
1.0922 |
2.1516 |
3.2299 |
3.5326 |
4.1419 |
2.5749 |
1.7683 |
| 1.7576 |
| H9 |
1.0922 |
2.1516 |
3.2299 |
3.5326 |
4.1419 |
2.5749 |
1.7683 |
1.7576 |
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Maximum atom distance is 4.1419Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.580 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.362 |
|
C2 |
C1 |
H7 |
111.022 |
|
C2 |
C1 |
H8 |
111.027 |
|
C2 |
C1 |
H9 |
111.027 |
|
C2 |
C3 |
H4 |
121.509 |
|
C2 |
C3 |
H5 |
121.658 |
|
C3 |
C2 |
H6 |
119.058 |
|
H4 |
C3 |
H5 |
116.833 |
|
H7 |
C1 |
H8 |
108.237 |
|
H7 |
C1 |
H9 |
108.237 |
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H8 |
C1 |
H9 |
107.142 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.