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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
PBE1PBE/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1317 |
-0.4978 |
0.0000 |
|
-1.2251 |
-0.1663 |
0.0000 |
| C2 |
0.0000 |
0.4719 |
0.0000 |
|
0.1302 |
0.4536 |
0.0000 |
| C3 |
1.2847 |
0.1441 |
0.0000 |
|
1.2746 |
-0.2159 |
0.0000 |
| H4 |
1.6028 |
-0.8936 |
0.0000 |
|
1.2941 |
-1.3011 |
0.0000 |
| H5 |
2.0620 |
0.8985 |
0.0000 |
|
2.2299 |
0.2947 |
0.0000 |
| H6 |
-0.2697 |
1.5258 |
0.0000 |
|
0.1618 |
1.5410 |
0.0000 |
| H7 |
-0.7731 |
-1.5283 |
0.0000 |
|
-1.1647 |
-1.2556 |
0.0000 |
| H8 |
-1.7701 |
-0.3560 |
0.8769 |
|
-1.7996 |
0.1462 |
0.8769 |
| H9 |
-1.7701 |
-0.3560 |
-0.8769 |
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-1.7996 |
0.1462 |
-0.8769 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4903 |
2.5002 |
2.7630 |
3.4856 |
2.1996 |
1.0911 |
1.0939 |
1.0939 |
| C2 |
1.4903 |
|
1.3259 |
2.1056 |
2.1057 |
1.0879 |
2.1444 |
2.1419 |
2.1419 |
| C3 |
2.5002 |
1.3259 |
|
1.0854 |
1.0832 |
2.0797 |
2.6517 |
3.2173 |
3.2173 |
| H4 |
2.7630 |
2.1056 |
1.0854 |
| 1.8500 |
3.0594 |
2.4592 |
3.5262 |
3.5262 |
| H5 |
3.4856 |
2.1057 |
1.0832 |
1.8500 |
| 2.4146 |
3.7319 |
4.1265 |
4.1265 |
| H6 |
2.1996 |
1.0879 |
2.0797 |
3.0594 |
2.4146 |
| 3.0953 |
2.5615 |
2.5615 |
| H7 |
1.0911 |
2.1444 |
2.6517 |
2.4592 |
3.7319 |
3.0953 |
| 1.7712 |
1.7712 |
| H8 |
1.0939 |
2.1419 |
3.2173 |
3.5262 |
4.1265 |
2.5615 |
1.7712 |
| 1.7538 |
| H9 |
1.0939 |
2.1419 |
3.2173 |
3.5262 |
4.1265 |
2.5615 |
1.7712 |
1.7538 |
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Maximum atom distance is 4.1265Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.094 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.240 |
|
C2 |
C1 |
H7 |
111.407 |
|
C2 |
C1 |
H8 |
111.027 |
|
C2 |
C1 |
H9 |
111.027 |
|
C2 |
C3 |
H4 |
121.355 |
|
C2 |
C3 |
H5 |
121.544 |
|
C3 |
C2 |
H6 |
118.666 |
|
H4 |
C3 |
H5 |
117.101 |
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H7 |
C1 |
H8 |
108.315 |
|
H7 |
C1 |
H9 |
108.315 |
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H8 |
C1 |
H9 |
106.570 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.