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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH2CHCHO (Acrolein)
1A' CS trans
1910171554
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 INChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N
B97D3/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1519 |
-0.7438 |
0.0000 |
|
-0.4860 |
-0.5831 |
0.0000 |
| C2 |
0.0000 |
0.7212 |
0.0000 |
|
0.5633 |
0.4505 |
0.0000 |
| C3 |
1.2151 |
1.2851 |
0.0000 |
|
0.2448 |
1.7516 |
0.0000 |
| O4 |
-1.2182 |
-1.3261 |
0.0000 |
|
-0.2748 |
-1.7796 |
0.0000 |
| H5 |
0.8124 |
-1.3082 |
0.0000 |
|
-1.5291 |
-0.1826 |
0.0000 |
| H6 |
-0.9150 |
1.3097 |
0.0000 |
|
1.5944 |
0.1034 |
0.0000 |
| H7 |
1.3559 |
2.3617 |
0.0000 |
|
0.9976 |
2.5340 |
0.0000 |
| H8 |
2.1133 |
0.6700 |
0.0000 |
|
-0.7967 |
2.0689 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4729 |
2.4464 |
1.2150 |
1.1173 |
2.1908 |
3.4522 |
2.6702 |
| C2 |
1.4729 |
|
1.3395 |
2.3823 |
2.1860 |
1.0879 |
2.1283 |
2.1140 |
| C3 |
2.4464 |
1.3395 |
| 3.5692 |
2.6244 |
2.1302 |
1.0858 |
1.0887 |
| O4 |
1.2150 |
2.3823 |
3.5692 |
| 2.0307 |
2.6532 |
4.4973 |
3.8838 |
| H5 |
1.1173 |
2.1860 |
2.6244 |
2.0307 |
| 3.1365 |
3.7100 |
2.3676 |
| H6 |
2.1908 |
1.0879 |
2.1302 |
2.6532 |
3.1365 |
| 2.5028 |
3.0952 |
| H7 |
3.4522 |
2.1283 |
1.0858 |
4.4973 |
3.7100 |
2.5028 |
| 1.8536 |
| H8 |
2.6702 |
2.1140 |
1.0887 |
3.8838 |
2.3676 |
3.0952 |
1.8536 |
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Maximum atom distance is 4.4973Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.813 |
|
C2 |
C1 |
O4 |
124.553 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.830 |
|
C2 |
C1 |
H5 |
114.425 |
|
C2 |
C3 |
H7 |
122.350 |
|
C2 |
C3 |
H8 |
120.701 |
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C3 |
C2 |
H6 |
122.358 |
|
O4 |
C1 |
H5 |
121.022 |
|
H7 |
C3 |
H8 |
116.949 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.