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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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Geometry for CH3CHCH (1-propenyl radical)
2A' CS
1910171554
InChI=1S/C3H5/c1-3-2/h1,3H,2H3 INChIKey=ZLRGTQBGRLOXCT-UHFFFAOYSA-N
PBE1PBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4411 |
0.0000 |
|
0.2013 |
0.3925 |
0.0000 |
| C2 |
1.3009 |
0.3403 |
0.0000 |
|
1.3128 |
-0.2910 |
0.0000 |
| C3 |
-0.9712 |
-0.6968 |
0.0000 |
|
-1.1822 |
-0.1767 |
0.0000 |
| H4 |
-0.4361 |
1.4461 |
0.0000 |
|
0.2721 |
1.4858 |
0.0000 |
| H5 |
2.1524 |
1.0030 |
0.0000 |
|
2.3730 |
-0.0901 |
0.0000 |
| H6 |
-0.4544 |
-1.6558 |
0.0000 |
|
-1.1601 |
-1.2658 |
0.0000 |
| H7 |
-1.6200 |
-0.6503 |
0.8788 |
|
-1.7383 |
0.1609 |
0.8788 |
| H8 |
-1.6200 |
-0.6503 |
-0.8788 |
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-1.7383 |
0.1609 |
-0.8788 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3048 |
1.4960 |
1.0956 |
2.2246 |
2.1455 |
2.1419 |
2.1419 |
| C2 |
1.3048 |
| 2.4976 |
2.0592 |
1.0791 |
2.6581 |
3.2071 |
3.2071 |
| C3 |
1.4960 |
2.4976 |
| 2.2088 |
3.5562 |
1.0893 |
1.0933 |
1.0933 |
| H4 |
1.0956 |
2.0592 |
2.2088 |
| 2.6262 |
3.1020 |
2.5630 |
2.5630 |
| H5 |
2.2246 |
1.0791 |
3.5562 |
2.6262 |
| 3.7235 |
4.2116 |
4.2116 |
| H6 |
2.1455 |
2.6581 |
1.0893 |
3.1020 |
3.7235 |
| 1.7725 |
1.7725 |
| H7 |
2.1419 |
3.2071 |
1.0933 |
2.5630 |
4.2116 |
1.7725 |
| 1.7575 |
| H8 |
2.1419 |
3.2071 |
1.0933 |
2.5630 |
4.2116 |
1.7725 |
1.7575 |
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Maximum atom distance is 4.2116Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
126.049 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
137.677 |
|
C1 |
C3 |
H6 |
111.199 |
|
C1 |
C3 |
H7 |
110.664 |
|
C1 |
C3 |
H8 |
110.664 |
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C2 |
C1 |
H4 |
117.889 |
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C3 |
C1 |
H4 |
116.063 |
|
H6 |
C3 |
H7 |
108.602 |
|
H6 |
C3 |
H8 |
108.602 |
|
H7 |
C3 |
H8 |
106.980 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.