|
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
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1449 |
-0.4957 |
0.0000 |
|
-1.2361 |
-0.1686 |
0.0000 |
| C2 |
0.0000 |
0.4739 |
0.0000 |
|
0.1278 |
0.4563 |
0.0000 |
| C3 |
1.3020 |
0.1399 |
0.0000 |
|
1.2915 |
-0.2164 |
0.0000 |
| H4 |
1.6232 |
-0.9149 |
0.0000 |
|
1.3163 |
-1.3188 |
0.0000 |
| H5 |
2.0928 |
0.9048 |
0.0000 |
|
2.2593 |
0.3069 |
0.0000 |
| H6 |
-0.2716 |
1.5456 |
0.0000 |
|
0.1553 |
1.5615 |
0.0000 |
| H7 |
-0.7937 |
-1.5470 |
0.0000 |
|
-1.1815 |
-1.2756 |
0.0000 |
| H8 |
-1.7967 |
-0.3484 |
0.8884 |
|
-1.8241 |
0.1491 |
0.8884 |
| H9 |
-1.7967 |
-0.3484 |
-0.8884 |
|
-1.8241 |
0.1491 |
-0.8884 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5003 |
2.5280 |
2.7996 |
3.5276 |
2.2203 |
1.1083 |
1.1117 |
1.1117 |
| C2 |
1.5003 |
|
1.3441 |
2.1362 |
2.1367 |
1.1056 |
2.1711 |
2.1664 |
2.1664 |
| C3 |
2.5280 |
1.3441 |
|
1.1026 |
1.1002 |
2.1100 |
2.6903 |
3.2603 |
3.2603 |
| H4 |
2.7996 |
2.1362 |
1.1026 |
| 1.8794 |
3.1055 |
2.4982 |
3.5785 |
3.5785 |
| H5 |
3.5276 |
2.1367 |
1.1002 |
1.8794 |
| 2.4497 |
3.7873 |
4.1819 |
4.1819 |
| H6 |
2.2203 |
1.1056 |
2.1100 |
3.1055 |
2.4497 |
| 3.1363 |
2.5889 |
2.5889 |
| H7 |
1.1083 |
2.1711 |
2.6903 |
2.4982 |
3.7873 |
3.1363 |
| 1.7977 |
1.7977 |
| H8 |
1.1117 |
2.1664 |
3.2603 |
3.5785 |
4.1819 |
2.5889 |
1.7977 |
| 1.7768 |
| H9 |
1.1117 |
2.1664 |
3.2603 |
3.5785 |
4.1819 |
2.5889 |
1.7977 |
1.7768 |
|
Maximum atom distance is 4.1819Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.354 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.042 |
|
C2 |
C1 |
H7 |
111.791 |
|
C2 |
C1 |
H8 |
111.211 |
|
C2 |
C1 |
H9 |
111.211 |
|
C2 |
C3 |
H4 |
121.321 |
|
C2 |
C3 |
H5 |
121.570 |
|
C3 |
C2 |
H6 |
118.605 |
|
H4 |
C3 |
H5 |
117.110 |
|
H7 |
C1 |
H8 |
108.146 |
|
H7 |
C1 |
H9 |
108.146 |
|
H8 |
C1 |
H9 |
106.098 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.