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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 (Propene)
1A' CS
1910171554
InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 INChIKey=QQONPFPTGQHPMA-UHFFFAOYSA-N
B2PLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1410 |
-0.5105 |
0.0000 |
|
-1.2387 |
-0.1681 |
0.0000 |
| C2 |
0.0000 |
0.4830 |
0.0000 |
|
0.1362 |
0.4634 |
0.0000 |
| C3 |
1.2924 |
0.1509 |
0.0000 |
|
1.2825 |
-0.2196 |
0.0000 |
| H4 |
1.6123 |
-0.8860 |
0.0000 |
|
1.2971 |
-1.3046 |
0.0000 |
| H5 |
2.0761 |
0.8991 |
0.0000 |
|
2.2454 |
0.2773 |
0.0000 |
| H6 |
-0.2845 |
1.5323 |
0.0000 |
|
0.1591 |
1.5503 |
0.0000 |
| H7 |
-0.7619 |
-1.5360 |
0.0000 |
|
-1.1641 |
-1.2589 |
0.0000 |
| H8 |
-1.7750 |
-0.3751 |
0.8833 |
|
-1.8087 |
0.1406 |
0.8833 |
| H9 |
-1.7750 |
-0.3751 |
-0.8833 |
|
-1.8087 |
0.1406 |
-0.8833 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5130 |
2.5217 |
2.7788 |
3.5124 |
2.2151 |
1.0934 |
1.0956 |
1.0956 |
| C2 |
1.5130 |
|
1.3344 |
2.1151 |
2.1174 |
1.0871 |
2.1580 |
2.1604 |
2.1604 |
| C3 |
2.5217 |
1.3344 |
|
1.0851 |
1.0835 |
2.0963 |
2.6582 |
3.2351 |
3.2351 |
| H4 |
2.7788 |
2.1151 |
1.0851 |
| 1.8444 |
3.0734 |
2.4616 |
3.5376 |
3.5376 |
| H5 |
3.5124 |
2.1174 |
1.0835 |
1.8444 |
| 2.4440 |
3.7396 |
4.1515 |
4.1515 |
| H6 |
2.2151 |
1.0871 |
2.0963 |
3.0734 |
2.4440 |
| 3.1052 |
2.5768 |
2.5768 |
| H7 |
1.0934 |
2.1580 |
2.6582 |
2.4616 |
3.7396 |
3.1052 |
| 1.7760 |
1.7760 |
| H8 |
1.0956 |
2.1604 |
3.2351 |
3.5376 |
4.1515 |
2.5768 |
1.7760 |
| 1.7666 |
| H9 |
1.0956 |
2.1604 |
3.2351 |
3.5376 |
4.1515 |
2.5768 |
1.7760 |
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 |
124.543 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
115.877 |
|
C2 |
C1 |
H7 |
110.756 |
|
C2 |
C1 |
H8 |
110.807 |
|
C2 |
C1 |
H9 |
110.807 |
|
C2 |
C3 |
H4 |
121.558 |
|
C2 |
C3 |
H5 |
121.919 |
|
C3 |
C2 |
H6 |
119.580 |
|
H4 |
C3 |
H5 |
116.523 |
|
H7 |
C1 |
H8 |
108.454 |
|
H7 |
C1 |
H9 |
108.454 |
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H8 |
C1 |
H9 |
107.453 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.