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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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1360 |
-0.4979 |
0.0000 |
|
1.2273 |
0.1792 |
0.0000 |
| C2 |
0.0000 |
0.4744 |
0.0000 |
|
-0.1256 |
-0.4574 |
0.0000 |
| C3 |
1.2895 |
0.1434 |
0.0000 |
|
-1.2814 |
0.2033 |
0.0000 |
| H4 |
1.6093 |
-0.8970 |
0.0000 |
|
-1.3143 |
1.2912 |
0.0000 |
| H5 |
2.0730 |
0.8962 |
0.0000 |
|
-2.2363 |
-0.3152 |
0.0000 |
| H6 |
-0.2721 |
1.5309 |
0.0000 |
|
-0.1430 |
-1.5483 |
0.0000 |
| H7 |
-0.7770 |
-1.5321 |
0.0000 |
|
1.1550 |
1.2716 |
0.0000 |
| H8 |
-1.7770 |
-0.3585 |
0.8801 |
|
1.8085 |
-0.1249 |
0.8801 |
| H9 |
-1.7770 |
-0.3585 |
-0.8801 |
|
1.8085 |
-0.1249 |
-0.8801 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4952 |
2.5088 |
2.7742 |
3.4987 |
2.2050 |
1.0948 |
1.0977 |
1.0977 |
| C2 |
1.4952 |
|
1.3313 |
2.1144 |
2.1155 |
1.0910 |
2.1517 |
2.1508 |
2.1508 |
| C3 |
2.5088 |
1.3313 |
|
1.0884 |
1.0866 |
2.0890 |
2.6604 |
3.2295 |
3.2295 |
| H4 |
2.7742 |
2.1144 |
1.0884 |
| 1.8522 |
3.0716 |
2.4693 |
3.5400 |
3.5400 |
| H5 |
3.4987 |
2.1155 |
1.0866 |
1.8522 |
| 2.4294 |
3.7442 |
4.1438 |
4.1438 |
| H6 |
2.2050 |
1.0910 |
2.0890 |
3.0716 |
2.4294 |
| 3.1043 |
2.5708 |
2.5708 |
| H7 |
1.0948 |
2.1517 |
2.6604 |
2.4693 |
3.7442 |
3.1043 |
| 1.7754 |
1.7754 |
| H8 |
1.0977 |
2.1508 |
3.2295 |
3.5400 |
4.1438 |
2.5708 |
1.7754 |
| 1.7603 |
| H9 |
1.0977 |
2.1508 |
3.2295 |
3.5400 |
4.1438 |
2.5708 |
1.7754 |
1.7603 |
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Maximum atom distance is 4.1438Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.045 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.115 |
|
C2 |
C1 |
H7 |
111.415 |
|
C2 |
C1 |
H8 |
111.168 |
|
C2 |
C1 |
H9 |
111.168 |
|
C2 |
C3 |
H4 |
121.484 |
|
C2 |
C3 |
H5 |
121.746 |
|
C3 |
C2 |
H6 |
118.840 |
|
H4 |
C3 |
H5 |
116.770 |
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H7 |
C1 |
H8 |
108.145 |
|
H7 |
C1 |
H9 |
108.145 |
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H8 |
C1 |
H9 |
106.607 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.