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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/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1372 |
-0.4959 |
0.0000 |
|
-1.2293 |
-0.1671 |
0.0000 |
| C2 |
0.0000 |
0.4719 |
0.0000 |
|
0.1286 |
0.4541 |
0.0000 |
| C3 |
1.2920 |
0.1417 |
0.0000 |
|
1.2817 |
-0.2158 |
0.0000 |
| H4 |
1.6124 |
-0.9051 |
0.0000 |
|
1.3047 |
-1.3103 |
0.0000 |
| H5 |
2.0761 |
0.9024 |
0.0000 |
|
2.2435 |
0.3024 |
0.0000 |
| H6 |
-0.2705 |
1.5355 |
0.0000 |
|
0.1582 |
1.5511 |
0.0000 |
| H7 |
-0.7835 |
-1.5376 |
0.0000 |
|
-1.1730 |
-1.2658 |
0.0000 |
| H8 |
-1.7818 |
-0.3509 |
0.8833 |
|
-1.8100 |
0.1481 |
0.8833 |
| H9 |
-1.7818 |
-0.3509 |
-0.8833 |
|
-1.8100 |
0.1481 |
-0.8833 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4933 |
2.5115 |
2.7799 |
3.5044 |
2.2085 |
1.1001 |
1.1031 |
1.1031 |
| C2 |
1.4933 |
|
1.3336 |
2.1204 |
2.1203 |
1.0974 |
2.1569 |
2.1522 |
2.1522 |
| C3 |
2.5115 |
1.3336 |
|
1.0947 |
1.0925 |
2.0938 |
2.6699 |
3.2360 |
3.2360 |
| H4 |
2.7799 |
2.1204 |
1.0947 |
| 1.8661 |
3.0825 |
2.4780 |
3.5508 |
3.5508 |
| H5 |
3.5044 |
2.1203 |
1.0925 |
1.8661 |
| 2.4305 |
3.7592 |
4.1515 |
4.1515 |
| H6 |
2.2085 |
1.0974 |
2.0938 |
3.0825 |
2.4305 |
| 3.1156 |
2.5734 |
2.5734 |
| H7 |
1.1001 |
2.1569 |
2.6699 |
2.4780 |
3.7592 |
3.1156 |
| 1.7847 |
1.7847 |
| H8 |
1.1031 |
2.1522 |
3.2360 |
3.5508 |
4.1515 |
2.5734 |
1.7847 |
| 1.7666 |
| H9 |
1.1031 |
2.1522 |
3.2360 |
3.5508 |
4.1515 |
2.5734 |
1.7847 |
1.7666 |
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Maximum atom distance is 4.1515Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.262 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.129 |
|
C2 |
C1 |
H7 |
111.649 |
|
C2 |
C1 |
H8 |
111.092 |
|
C2 |
C1 |
H9 |
111.092 |
|
C2 |
C3 |
H4 |
121.355 |
|
C2 |
C3 |
H5 |
121.527 |
|
C3 |
C2 |
H6 |
118.609 |
|
H4 |
C3 |
H5 |
117.118 |
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H7 |
C1 |
H8 |
108.199 |
|
H7 |
C1 |
H9 |
108.199 |
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H8 |
C1 |
H9 |
106.402 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.