|
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
CCSD(T)=FULL/6-311+G(3df,2pd)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1388 |
-0.4951 |
0.0000 |
|
1.2302 |
0.1695 |
0.0000 |
| C2 |
0.0000 |
0.4787 |
0.0000 |
|
-0.1292 |
-0.4609 |
0.0000 |
| C3 |
1.2911 |
0.1361 |
0.0000 |
|
-1.2800 |
0.2173 |
0.0000 |
| H4 |
1.5975 |
-0.9040 |
0.0000 |
|
-1.2944 |
1.3016 |
0.0000 |
| H5 |
2.0737 |
0.8839 |
0.0000 |
|
-2.2353 |
-0.2916 |
0.0000 |
| H6 |
-0.2613 |
1.5336 |
0.0000 |
|
-0.1621 |
-1.5472 |
0.0000 |
| H7 |
-0.7776 |
-1.5242 |
0.0000 |
|
1.1600 |
1.2579 |
0.0000 |
| H8 |
-1.7731 |
-0.3535 |
0.8783 |
|
1.8027 |
-0.1380 |
0.8783 |
| H9 |
-1.7731 |
-0.3535 |
-0.8783 |
|
1.8027 |
-0.1380 |
-0.8783 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4984 |
2.5106 |
2.7668 |
3.4960 |
2.2103 |
1.0906 |
1.0926 |
1.0926 |
| C2 |
1.4984 |
|
1.3358 |
2.1128 |
2.1129 |
1.0868 |
2.1485 |
2.1466 |
2.1466 |
| C3 |
2.5106 |
1.3358 |
|
1.0843 |
1.0824 |
2.0888 |
2.6526 |
3.2250 |
3.2250 |
| H4 |
2.7668 |
2.1128 |
1.0843 |
| 1.8502 |
3.0655 |
2.4548 |
3.5264 |
3.5264 |
| H5 |
3.4960 |
2.1129 |
1.0824 |
1.8502 |
| 2.4237 |
3.7321 |
4.1353 |
4.1353 |
| H6 |
2.2103 |
1.0868 |
2.0888 |
3.0655 |
2.4237 |
| 3.1010 |
2.5725 |
2.5725 |
| H7 |
1.0906 |
2.1485 |
2.6526 |
2.4548 |
3.7321 |
3.1010 |
| 1.7700 |
1.7700 |
| H8 |
1.0926 |
2.1466 |
3.2250 |
3.5264 |
4.1353 |
2.5725 |
1.7700 |
| 1.7565 |
| H9 |
1.0926 |
2.1466 |
3.2250 |
3.5264 |
4.1353 |
2.5725 |
1.7700 |
1.7565 |
|
Maximum atom distance is 4.1353Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.609 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.619 |
|
C2 |
C1 |
H7 |
111.191 |
|
C2 |
C1 |
H8 |
110.916 |
|
C2 |
C1 |
H9 |
110.916 |
|
C2 |
C3 |
H4 |
121.272 |
|
C2 |
C3 |
H5 |
121.444 |
|
C3 |
C2 |
H6 |
118.772 |
|
H4 |
C3 |
H5 |
117.284 |
|
H7 |
C1 |
H8 |
108.335 |
|
H7 |
C1 |
H9 |
108.335 |
|
H8 |
C1 |
H9 |
106.999 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.