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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
B3LYP/daug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1482 |
-0.7489 |
0.0000 |
|
-0.6767 |
0.3532 |
0.0000 |
| C2 |
0.0000 |
0.7193 |
0.0000 |
|
0.5609 |
-0.4503 |
0.0000 |
| C3 |
1.2129 |
1.2924 |
0.0000 |
|
1.7671 |
0.1367 |
0.0000 |
| O4 |
-1.2175 |
-1.3276 |
0.0000 |
|
-1.7975 |
-0.1182 |
0.0000 |
| H5 |
0.8108 |
-1.3201 |
0.0000 |
|
-0.5218 |
1.4587 |
0.0000 |
| H6 |
-0.9212 |
1.3042 |
0.0000 |
|
0.4403 |
-1.5348 |
0.0000 |
| H7 |
1.3423 |
2.3737 |
0.0000 |
|
2.6913 |
-0.4394 |
0.0000 |
| H8 |
2.1205 |
0.6862 |
0.0000 |
|
1.8627 |
1.2239 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4756 |
2.4534 |
1.2159 |
1.1163 |
2.1938 |
3.4601 |
2.6846 |
| C2 |
1.4756 |
|
1.3415 |
2.3816 |
2.1947 |
1.0912 |
2.1305 |
2.1208 |
| C3 |
2.4534 |
1.3415 |
| 3.5737 |
2.6433 |
2.1341 |
1.0890 |
1.0915 |
| O4 |
1.2159 |
2.3816 |
3.5737 |
| 2.0284 |
2.6485 |
4.5003 |
3.8985 |
| H5 |
1.1163 |
2.1947 |
2.6433 |
2.0284 |
| 3.1444 |
3.7319 |
2.3960 |
| H6 |
2.1938 |
1.0912 |
2.1341 |
2.6485 |
3.1444 |
| 2.5034 |
3.1039 |
| H7 |
3.4601 |
2.1305 |
1.0890 |
4.5003 |
3.7319 |
2.5034 |
| 1.8583 |
| H8 |
2.6846 |
2.1208 |
1.0915 |
3.8985 |
2.3960 |
3.1039 |
1.8583 |
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Maximum atom distance is 4.5003Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.058 |
|
C2 |
C1 |
O4 |
124.191 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.651 |
|
C2 |
C1 |
H5 |
115.015 |
|
C2 |
C3 |
H7 |
122.118 |
|
C2 |
C3 |
H8 |
120.972 |
|
C3 |
C2 |
H6 |
122.291 |
|
O4 |
C1 |
H5 |
120.794 |
|
H7 |
C3 |
H8 |
116.910 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.