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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/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1504 |
-0.7450 |
0.0000 |
|
-0.6749 |
0.3495 |
0.0000 |
| C2 |
0.0000 |
0.7205 |
0.0000 |
|
0.5617 |
-0.4513 |
0.0000 |
| C3 |
1.2122 |
1.2891 |
0.0000 |
|
1.7642 |
0.1375 |
0.0000 |
| O4 |
-1.2165 |
-1.3289 |
0.0000 |
|
-1.7980 |
-0.1159 |
0.0000 |
| H5 |
0.8168 |
-1.3052 |
0.0000 |
|
-0.5058 |
1.4543 |
0.0000 |
| H6 |
-0.9167 |
1.3062 |
0.0000 |
|
0.4440 |
-1.5327 |
0.0000 |
| H7 |
1.3485 |
2.3662 |
0.0000 |
|
2.6892 |
-0.4310 |
0.0000 |
| H8 |
2.1124 |
0.6767 |
0.0000 |
|
1.8506 |
1.2228 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4732 |
2.4483 |
1.2156 |
1.1177 |
2.1897 |
3.4534 |
2.6723 |
| C2 |
1.4732 |
|
1.3389 |
2.3833 |
2.1842 |
1.0878 |
2.1276 |
2.1129 |
| C3 |
2.4483 |
1.3389 |
| 3.5711 |
2.6242 |
2.1289 |
1.0857 |
1.0888 |
| O4 |
1.2156 |
2.3833 |
3.5711 |
| 2.0335 |
2.6522 |
4.4982 |
3.8864 |
| H5 |
1.1177 |
2.1842 |
2.6242 |
2.0335 |
| 3.1344 |
3.7097 |
2.3678 |
| H6 |
2.1897 |
1.0878 |
2.1289 |
2.6522 |
3.1344 |
| 2.5009 |
3.0938 |
| H7 |
3.4534 |
2.1276 |
1.0857 |
4.4982 |
3.7097 |
2.5009 |
| 1.8542 |
| H8 |
2.6723 |
2.1129 |
1.0888 |
3.8864 |
2.3678 |
3.0938 |
1.8542 |
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Maximum atom distance is 4.4982Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.984 |
|
C2 |
C1 |
O4 |
124.567 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.717 |
|
C2 |
C1 |
H5 |
114.222 |
|
C2 |
C3 |
H7 |
122.340 |
|
C2 |
C3 |
H8 |
120.645 |
|
C3 |
C2 |
H6 |
122.298 |
|
O4 |
C1 |
H5 |
121.211 |
|
H7 |
C3 |
H8 |
117.015 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.