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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 CH2CHCH3 (Propene)
1A' CS
1910171554
InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 INChIKey=QQONPFPTGQHPMA-UHFFFAOYSA-N
QCISD(T)/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.1461 |
-0.4951 |
0.0000 |
|
1.2391 |
0.1534 |
0.0000 |
C2 |
0.0000 |
0.4816 |
0.0000 |
|
-0.1352 |
-0.4622 |
0.0000 |
C3 |
1.2984 |
0.1348 |
0.0000 |
|
-1.2840 |
0.2352 |
0.0000 |
H4 |
1.6109 |
-0.9106 |
0.0000 |
|
-1.2904 |
1.3263 |
0.0000 |
H5 |
2.0919 |
0.8812 |
0.0000 |
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-2.2551 |
-0.2584 |
0.0000 |
H6 |
-0.2669 |
1.5424 |
0.0000 |
|
-0.1770 |
-1.5553 |
0.0000 |
H7 |
-0.7804 |
-1.5303 |
0.0000 |
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1.1788 |
1.2496 |
0.0000 |
H8 |
-1.7844 |
-0.3553 |
0.8847 |
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1.8124 |
-0.1600 |
0.8847 |
H9 |
-1.7844 |
-0.3553 |
-0.8847 |
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1.8124 |
-0.1600 |
-0.8847 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5059 |
2.5244 |
2.7882 |
3.5184 |
2.2192 |
1.0979 |
1.0998 |
1.0998 |
C2 |
1.5059 |
|
1.3439 |
2.1292 |
2.1297 |
1.0939 |
2.1580 |
2.1604 |
2.1604 |
C3 |
2.5244 |
1.3439 |
|
1.0912 |
1.0894 |
2.1050 |
2.6635 |
3.2444 |
3.2444 |
H4 |
2.7882 |
2.1292 |
1.0912 |
| 1.8552 |
3.0892 |
2.4704 |
3.5523 |
3.5523 |
H5 |
3.5184 |
2.1297 |
1.0894 |
1.8552 |
| 2.4496 |
3.7504 |
4.1638 |
4.1638 |
H6 |
2.2192 |
1.0939 |
2.1050 |
3.0892 |
2.4496 |
| 3.1154 |
2.5859 |
2.5859 |
H7 |
1.0979 |
2.1580 |
2.6635 |
2.4704 |
3.7504 |
3.1154 |
| 1.7808 |
1.7808 |
H8 |
1.0998 |
2.1604 |
3.2444 |
3.5523 |
4.1638 |
2.5859 |
1.7808 |
| 1.7694 |
H9 |
1.0998 |
2.1604 |
3.2444 |
3.5523 |
4.1638 |
2.5859 |
1.7808 |
1.7694 |
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Maximum atom distance is 4.1638Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.609 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
116.317 |
|
C2 |
C1 |
H7 |
110.980 |
C2 |
C1 |
H8 |
111.053 |
|
C2 |
C1 |
H9 |
111.053 |
C2 |
C3 |
H4 |
121.599 |
|
C2 |
C3 |
H5 |
121.800 |
C3 |
C2 |
H6 |
119.074 |
|
H4 |
C3 |
H5 |
116.601 |
H7 |
C1 |
H8 |
108.250 |
|
H7 |
C1 |
H9 |
108.250 |
H8 |
C1 |
H9 |
107.106 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.