|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2CHCH3 (Propene)
1A' CS
1910171554
InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 INChIKey=QQONPFPTGQHPMA-UHFFFAOYSA-N
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1353 |
-0.5031 |
0.0000 |
|
-1.2306 |
-0.1665 |
0.0000 |
| C2 |
0.0000 |
0.4769 |
0.0000 |
|
0.1330 |
0.4580 |
0.0000 |
| C3 |
1.2866 |
0.1473 |
0.0000 |
|
1.2766 |
-0.2175 |
0.0000 |
| H4 |
1.6098 |
-0.8871 |
0.0000 |
|
1.2984 |
-1.3010 |
0.0000 |
| H5 |
2.0662 |
0.8976 |
0.0000 |
|
2.2346 |
0.2856 |
0.0000 |
| H6 |
-0.2751 |
1.5278 |
0.0000 |
|
0.1620 |
1.5439 |
0.0000 |
| H7 |
-0.7679 |
-1.5300 |
0.0000 |
|
-1.1642 |
-1.2550 |
0.0000 |
| H8 |
-1.7703 |
-0.3674 |
0.8788 |
|
-1.8026 |
0.1410 |
0.8788 |
| H9 |
-1.7703 |
-0.3674 |
-0.8788 |
|
-1.8026 |
0.1410 |
-0.8788 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4998 |
2.5077 |
2.7718 |
3.4946 |
2.2056 |
1.0906 |
1.0927 |
1.0927 |
| C2 |
1.4998 |
|
1.3281 |
2.1100 |
2.1086 |
1.0863 |
2.1488 |
2.1493 |
2.1493 |
| C3 |
2.5077 |
1.3281 |
|
1.0837 |
1.0821 |
2.0844 |
2.6521 |
3.2221 |
3.2221 |
| H4 |
2.7718 |
2.1100 |
1.0837 |
| 1.8422 |
3.0635 |
2.4631 |
3.5310 |
3.5310 |
| H5 |
3.4946 |
2.1086 |
1.0821 |
1.8422 |
| 2.4247 |
3.7317 |
4.1342 |
4.1342 |
| H6 |
2.2056 |
1.0863 |
2.0844 |
3.0635 |
2.4247 |
| 3.0972 |
2.5690 |
2.5690 |
| H7 |
1.0906 |
2.1488 |
2.6521 |
2.4631 |
3.7317 |
3.0972 |
| 1.7688 |
1.7688 |
| H8 |
1.0927 |
2.1493 |
3.2221 |
3.5310 |
4.1342 |
2.5690 |
1.7688 |
| 1.7575 |
| H9 |
1.0927 |
2.1493 |
3.2221 |
3.5310 |
4.1342 |
2.5690 |
1.7688 |
1.7575 |
|
Maximum atom distance is 4.1342Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.826 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.131 |
|
C2 |
C1 |
H7 |
111.115 |
|
C2 |
C1 |
H8 |
111.026 |
|
C2 |
C1 |
H9 |
111.026 |
|
C2 |
C3 |
H4 |
121.726 |
|
C2 |
C3 |
H5 |
121.729 |
|
C3 |
C2 |
H6 |
119.043 |
|
H4 |
C3 |
H5 |
116.545 |
|
H7 |
C1 |
H8 |
108.224 |
|
H7 |
C1 |
H9 |
108.224 |
|
H8 |
C1 |
H9 |
107.073 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.