|
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
wB97X-D/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1500 |
-0.7481 |
0.0000 |
|
-0.5046 |
-0.5723 |
0.0000 |
| C2 |
0.0000 |
0.7208 |
0.0000 |
|
0.5737 |
0.4364 |
0.0000 |
| C3 |
1.2049 |
1.2834 |
0.0000 |
|
0.2919 |
1.7360 |
0.0000 |
| O4 |
-1.2084 |
-1.3202 |
0.0000 |
|
-0.3191 |
-1.7611 |
0.0000 |
| H5 |
0.8091 |
-1.3116 |
0.0000 |
|
-1.5338 |
-0.1501 |
0.0000 |
| H6 |
-0.9157 |
1.3033 |
0.0000 |
|
1.5917 |
0.0603 |
0.0000 |
| H7 |
1.3392 |
2.3588 |
0.0000 |
|
1.0665 |
2.4940 |
0.0000 |
| H8 |
2.1054 |
0.6744 |
0.0000 |
|
-0.7379 |
2.0840 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4765 |
2.4419 |
1.2031 |
1.1124 |
2.1897 |
3.4454 |
2.6665 |
| C2 |
1.4765 |
|
1.3298 |
2.3719 |
2.1875 |
1.0853 |
2.1158 |
2.1059 |
| C3 |
2.4419 |
1.3298 |
| 3.5501 |
2.6250 |
2.1208 |
1.0837 |
1.0870 |
| O4 |
1.2031 |
2.3719 |
3.5501 |
| 2.0176 |
2.6398 |
4.4750 |
3.8678 |
| H5 |
1.1124 |
2.1875 |
2.6250 |
2.0176 |
| 3.1326 |
3.7085 |
2.3716 |
| H6 |
2.1897 |
1.0853 |
2.1208 |
2.6398 |
3.1326 |
| 2.4897 |
3.0859 |
| H7 |
3.4454 |
2.1158 |
1.0837 |
4.4750 |
3.7085 |
2.4897 |
| 1.8504 |
| H8 |
2.6665 |
2.1059 |
1.0870 |
3.8678 |
2.3716 |
3.0859 |
1.8504 |
|
Maximum atom distance is 4.4750Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.860 |
|
C2 |
C1 |
O4 |
124.222 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.633 |
|
C2 |
C1 |
H5 |
114.605 |
|
C2 |
C3 |
H7 |
122.147 |
|
C2 |
C3 |
H8 |
120.901 |
|
C3 |
C2 |
H6 |
122.507 |
|
O4 |
C1 |
H5 |
121.174 |
|
H7 |
C3 |
H8 |
116.952 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.