|
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 CH2CHCHO (Acrolein)
1A' CS trans
1910171554
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 INChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N
QCISD/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1456 |
-0.7502 |
0.0000 |
|
-0.6758 |
0.3567 |
0.0000 |
C2 |
0.0000 |
0.7228 |
0.0000 |
|
0.5633 |
-0.4530 |
0.0000 |
C3 |
1.2142 |
1.2912 |
0.0000 |
|
1.7671 |
0.1370 |
0.0000 |
O4 |
-1.2209 |
-1.3280 |
0.0000 |
|
-1.8000 |
-0.1191 |
0.0000 |
H5 |
0.8068 |
-1.3131 |
0.0000 |
|
-0.5176 |
1.4516 |
0.0000 |
H6 |
-0.9140 |
1.3033 |
0.0000 |
|
0.4428 |
-1.5290 |
0.0000 |
H7 |
1.3485 |
2.3638 |
0.0000 |
|
2.6872 |
-0.4305 |
0.0000 |
H8 |
2.1142 |
0.6873 |
0.0000 |
|
1.8605 |
1.2168 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.4802 |
2.4528 |
1.2207 |
1.1063 |
2.1925 |
3.4539 |
2.6782 |
C2 |
1.4802 |
|
1.3406 |
2.3868 |
2.1899 |
1.0828 |
2.1240 |
2.1145 |
C3 |
2.4528 |
1.3406 |
| 3.5763 |
2.6359 |
2.1282 |
1.0810 |
1.0838 |
O4 |
1.2207 |
2.3868 |
3.5763 |
| 2.0277 |
2.6492 |
4.4979 |
3.8967 |
H5 |
1.1063 |
2.1899 |
2.6359 |
2.0277 |
| 3.1315 |
3.7166 |
2.3897 |
H6 |
2.1925 |
1.0828 |
2.1282 |
2.6492 |
3.1315 |
| 2.4988 |
3.0902 |
H7 |
3.4539 |
2.1240 |
1.0810 |
4.4979 |
3.7166 |
2.4988 |
| 1.8431 |
H8 |
2.6782 |
2.1145 |
1.0838 |
3.8967 |
2.3897 |
3.0902 |
1.8431 |
|
Maximum atom distance is 4.4979Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
120.730 |
|
C2 |
C1 |
O4 |
123.901 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
116.772 |
|
C2 |
C1 |
H5 |
114.939 |
C2 |
C3 |
H7 |
122.225 |
|
C2 |
C3 |
H8 |
121.056 |
C3 |
C2 |
H6 |
122.498 |
|
O4 |
C1 |
H5 |
121.160 |
H7 |
C3 |
H8 |
116.720 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.