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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
QCISD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1487 |
-0.4981 |
0.0000 |
|
1.2405 |
0.1697 |
0.0000 |
| C2 |
0.0000 |
0.4822 |
0.0000 |
|
-0.1301 |
-0.4643 |
0.0000 |
| C3 |
1.3024 |
0.1365 |
0.0000 |
|
-1.2909 |
0.2201 |
0.0000 |
| H4 |
1.6142 |
-0.9165 |
0.0000 |
|
-1.3069 |
1.3181 |
0.0000 |
| H5 |
2.0950 |
0.8938 |
0.0000 |
|
-2.2585 |
-0.2952 |
0.0000 |
| H6 |
-0.2660 |
1.5501 |
0.0000 |
|
-0.1622 |
-1.5644 |
0.0000 |
| H7 |
-0.7836 |
-1.5405 |
0.0000 |
|
1.1703 |
1.2719 |
0.0000 |
| H8 |
-1.7908 |
-0.3550 |
0.8896 |
|
1.8202 |
-0.1415 |
0.8896 |
| H9 |
-1.7908 |
-0.3550 |
-0.8896 |
|
1.8202 |
-0.1415 |
-0.8896 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5101 |
2.5319 |
2.7944 |
3.5298 |
2.2303 |
1.1045 |
1.1064 |
1.1064 |
| C2 |
1.5101 |
|
1.3475 |
2.1358 |
2.1351 |
1.1006 |
2.1691 |
2.1678 |
2.1678 |
| C3 |
2.5319 |
1.3475 |
|
1.0982 |
1.0963 |
2.1114 |
2.6765 |
3.2559 |
3.2559 |
| H4 |
2.7944 |
2.1358 |
1.0982 |
| 1.8731 |
3.1015 |
2.4776 |
3.5638 |
3.5638 |
| H5 |
3.5298 |
2.1351 |
1.0963 |
1.8731 |
| 2.4506 |
3.7699 |
4.1774 |
4.1774 |
| H6 |
2.2303 |
1.1006 |
2.1114 |
3.1015 |
2.4506 |
| 3.1336 |
2.5972 |
2.5972 |
| H7 |
1.1045 |
2.1691 |
2.6765 |
2.4776 |
3.7699 |
3.1336 |
| 1.7920 |
1.7920 |
| H8 |
1.1064 |
2.1678 |
3.2559 |
3.5638 |
4.1774 |
2.5972 |
1.7920 |
| 1.7792 |
| H9 |
1.1064 |
2.1678 |
3.2559 |
3.5638 |
4.1774 |
2.5972 |
1.7920 |
1.7792 |
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Maximum atom distance is 4.1774Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.657 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.490 |
|
C2 |
C1 |
H7 |
111.174 |
|
C2 |
C1 |
H8 |
110.943 |
|
C2 |
C1 |
H9 |
110.943 |
|
C2 |
C3 |
H4 |
121.359 |
|
C2 |
C3 |
H5 |
121.442 |
|
C3 |
C2 |
H6 |
118.852 |
|
H4 |
C3 |
H5 |
117.199 |
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H7 |
C1 |
H8 |
108.299 |
|
H7 |
C1 |
H9 |
108.299 |
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H8 |
C1 |
H9 |
107.031 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.