|
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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1387 |
-0.4962 |
0.0000 |
|
-1.2308 |
-0.1675 |
0.0000 |
| C2 |
0.0000 |
0.4723 |
0.0000 |
|
0.1286 |
0.4545 |
0.0000 |
| C3 |
1.2923 |
0.1411 |
0.0000 |
|
1.2819 |
-0.2161 |
0.0000 |
| H4 |
1.6128 |
-0.9021 |
0.0000 |
|
1.3063 |
-1.3070 |
0.0000 |
| H5 |
2.0740 |
0.8996 |
0.0000 |
|
2.2406 |
0.3010 |
0.0000 |
| H6 |
-0.2682 |
1.5329 |
0.0000 |
|
0.1592 |
1.5480 |
0.0000 |
| H7 |
-0.7825 |
-1.5335 |
0.0000 |
|
-1.1704 |
-1.2626 |
0.0000 |
| H8 |
-1.7789 |
-0.3499 |
0.8819 |
|
-1.8069 |
0.1476 |
0.8819 |
| H9 |
-1.7789 |
-0.3499 |
-0.8819 |
|
-1.8069 |
0.1476 |
-0.8819 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4949 |
2.5132 |
2.7813 |
3.5028 |
2.2079 |
1.0967 |
1.0996 |
1.0996 |
| C2 |
1.4949 |
|
1.3341 |
2.1190 |
2.1176 |
1.0939 |
2.1530 |
2.1490 |
2.1490 |
| C3 |
2.5132 |
1.3341 |
|
1.0912 |
1.0892 |
2.0910 |
2.6663 |
3.2328 |
3.2328 |
| H4 |
2.7813 |
2.1190 |
1.0912 |
| 1.8597 |
3.0769 |
2.4772 |
3.5477 |
3.5477 |
| H5 |
3.5028 |
2.1176 |
1.0892 |
1.8597 |
| 2.4264 |
3.7523 |
4.1453 |
4.1453 |
| H6 |
2.2079 |
1.0939 |
2.0910 |
3.0769 |
2.4264 |
| 3.1092 |
2.5699 |
2.5699 |
| H7 |
1.0967 |
2.1530 |
2.6663 |
2.4772 |
3.7523 |
3.1092 |
| 1.7809 |
1.7809 |
| H8 |
1.0996 |
2.1490 |
3.2328 |
3.5477 |
4.1453 |
2.5699 |
1.7809 |
| 1.7639 |
| H9 |
1.0996 |
2.1490 |
3.2328 |
3.5477 |
4.1453 |
2.5699 |
1.7809 |
1.7639 |
|
Maximum atom distance is 4.1453Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.240 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.189 |
|
C2 |
C1 |
H7 |
111.432 |
|
C2 |
C1 |
H8 |
110.931 |
|
C2 |
C1 |
H9 |
110.931 |
|
C2 |
C3 |
H4 |
121.456 |
|
C2 |
C3 |
H5 |
121.487 |
|
C3 |
C2 |
H6 |
118.570 |
|
H4 |
C3 |
H5 |
117.058 |
|
H7 |
C1 |
H8 |
108.358 |
|
H7 |
C1 |
H9 |
108.358 |
|
H8 |
C1 |
H9 |
106.659 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.