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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
HSEh1PBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1353 |
-0.4977 |
0.0000 |
|
-1.2283 |
-0.1667 |
0.0000 |
| C2 |
0.0000 |
0.4741 |
0.0000 |
|
0.1302 |
0.4558 |
0.0000 |
| C3 |
1.2889 |
0.1433 |
0.0000 |
|
1.2787 |
-0.2163 |
0.0000 |
| H4 |
1.6071 |
-0.8968 |
0.0000 |
|
1.2990 |
-1.3038 |
0.0000 |
| H5 |
2.0712 |
0.8960 |
0.0000 |
|
2.2377 |
0.2926 |
0.0000 |
| H6 |
-0.2713 |
1.5302 |
0.0000 |
|
0.1594 |
1.5459 |
0.0000 |
| H7 |
-0.7768 |
-1.5309 |
0.0000 |
|
-1.1674 |
-1.2587 |
0.0000 |
| H8 |
-1.7760 |
-0.3582 |
0.8790 |
|
-1.8061 |
0.1434 |
0.8790 |
| H9 |
-1.7760 |
-0.3582 |
-0.8790 |
|
-1.8061 |
0.1434 |
-0.8790 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4944 |
2.5075 |
2.7713 |
3.4963 |
2.2042 |
1.0937 |
1.0966 |
1.0966 |
| C2 |
1.4944 |
|
1.3307 |
2.1124 |
2.1138 |
1.0904 |
2.1502 |
2.1493 |
2.1493 |
| C3 |
2.5075 |
1.3307 |
|
1.0877 |
1.0857 |
2.0876 |
2.6589 |
3.2276 |
3.2276 |
| H4 |
2.7713 |
2.1124 |
1.0877 |
| 1.8520 |
3.0691 |
2.4668 |
3.5367 |
3.5367 |
| H5 |
3.4963 |
2.1138 |
1.0857 |
1.8520 |
| 2.4269 |
3.7418 |
4.1409 |
4.1409 |
| H6 |
2.2042 |
1.0904 |
2.0876 |
3.0691 |
2.4269 |
| 3.1026 |
2.5696 |
2.5696 |
| H7 |
1.0937 |
2.1502 |
2.6589 |
2.4668 |
3.7418 |
3.1026 |
| 1.7738 |
1.7738 |
| H8 |
1.0966 |
2.1493 |
3.2276 |
3.5367 |
4.1409 |
2.5696 |
1.7738 |
| 1.7579 |
| H9 |
1.0966 |
2.1493 |
3.2276 |
3.5367 |
4.1409 |
2.5696 |
1.7738 |
1.7579 |
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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 |
125.042 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.154 |
|
C2 |
C1 |
H7 |
111.427 |
|
C2 |
C1 |
H8 |
111.172 |
|
C2 |
C1 |
H9 |
111.172 |
|
C2 |
C3 |
H4 |
121.407 |
|
C2 |
C3 |
H5 |
121.709 |
|
C3 |
C2 |
H6 |
118.803 |
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H4 |
C3 |
H5 |
116.884 |
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H7 |
C1 |
H8 |
108.161 |
|
H7 |
C1 |
H9 |
108.161 |
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H8 |
C1 |
H9 |
106.553 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.