|
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
B3LYP/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.1415 |
-0.5023 |
0.0000 |
|
-1.2359 |
-0.1672 |
0.0000 |
C2 |
0.0000 |
0.4749 |
0.0000 |
|
0.1312 |
0.4564 |
0.0000 |
C3 |
1.2957 |
0.1468 |
0.0000 |
|
1.2858 |
-0.2171 |
0.0000 |
H4 |
1.6197 |
-0.8920 |
0.0000 |
|
1.3101 |
-1.3049 |
0.0000 |
H5 |
2.0744 |
0.9039 |
0.0000 |
|
2.2435 |
0.2954 |
0.0000 |
H6 |
-0.2726 |
1.5311 |
0.0000 |
|
0.1612 |
1.5468 |
0.0000 |
H7 |
-0.7838 |
-1.5369 |
0.0000 |
|
-1.1780 |
-1.2604 |
0.0000 |
H8 |
-1.7815 |
-0.3611 |
0.8803 |
|
-1.8119 |
0.1453 |
0.8803 |
H9 |
-1.7815 |
-0.3611 |
-0.8803 |
|
-1.8119 |
0.1453 |
-0.8803 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5026 |
2.5221 |
2.7886 |
3.5099 |
2.2112 |
1.0947 |
1.0975 |
1.0975 |
C2 |
1.5026 |
|
1.3366 |
2.1194 |
2.1184 |
1.0908 |
2.1590 |
2.1558 |
2.1558 |
C3 |
2.5221 |
1.3366 |
|
1.0881 |
1.0861 |
2.0919 |
2.6756 |
3.2407 |
3.2407 |
H4 |
2.7886 |
2.1194 |
1.0881 |
| 1.8526 |
3.0744 |
2.4885 |
3.5532 |
3.5532 |
H5 |
3.5099 |
2.1184 |
1.0861 |
1.8526 |
| 2.4294 |
3.7586 |
4.1525 |
4.1525 |
H6 |
2.2112 |
1.0908 |
2.0919 |
3.0744 |
2.4294 |
| 3.1102 |
2.5752 |
2.5752 |
H7 |
1.0947 |
2.1590 |
2.6756 |
2.4885 |
3.7586 |
3.1102 |
| 1.7756 |
1.7756 |
H8 |
1.0975 |
2.1558 |
3.2407 |
3.5532 |
4.1525 |
2.5752 |
1.7756 |
| 1.7607 |
H9 |
1.0975 |
2.1558 |
3.2407 |
3.5532 |
4.1525 |
2.5752 |
1.7756 |
1.7607 |
|
Maximum atom distance is 4.1525Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
125.227 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
116.091 |
|
C2 |
C1 |
H7 |
111.489 |
C2 |
C1 |
H8 |
111.060 |
|
C2 |
C1 |
H9 |
111.060 |
C2 |
C3 |
H4 |
121.532 |
|
C2 |
C3 |
H5 |
121.597 |
C3 |
C2 |
H6 |
118.682 |
|
H4 |
C3 |
H5 |
116.871 |
H7 |
C1 |
H8 |
108.188 |
|
H7 |
C1 |
H9 |
108.188 |
H8 |
C1 |
H9 |
106.668 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.