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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C3H4O2 (propanedial)
1A C1
1910171554
InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2 INChIKey=WSMYVTOQOOLQHP-UHFFFAOYSA-N
PBEPBE/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0198 |
0.7560 |
0.3140 |
|
0.0112 |
0.7616 |
0.3005 |
| C2 |
-1.0530 |
-0.3607 |
0.1275 |
|
1.0596 |
-0.3424 |
0.1236 |
| C3 |
1.3124 |
0.3439 |
-0.2936 |
|
-1.3203 |
0.3186 |
-0.2869 |
| O4 |
-2.1907 |
-0.1756 |
-0.2388 |
|
2.1908 |
-0.1464 |
-0.2569 |
| O5 |
1.9158 |
-0.6503 |
0.0573 |
|
-1.9049 |
-0.6782 |
0.0872 |
| H6 |
0.1338 |
0.8467 |
1.4058 |
|
-0.1335 |
0.8692 |
1.3920 |
| H7 |
-0.4097 |
1.7037 |
-0.0837 |
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0.3827 |
1.7080 |
-0.1174 |
| H8 |
-0.6483 |
-1.3777 |
0.3663 |
|
0.6728 |
-1.3610 |
0.3840 |
| H9 |
1.6859 |
0.9993 |
-1.1234 |
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-1.7116 |
0.9536 |
-1.1243 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5327 |
1.5212 |
2.4261 |
2.4063 |
1.1063 |
1.0992 |
2.2249 |
2.2438 |
| C2 |
1.5327 |
| 2.5038 |
1.2095 |
2.9837 |
2.1214 |
2.1726 |
1.1203 |
3.3039 |
| C3 |
1.5212 |
2.5038 |
| 3.5419 |
1.2147 |
2.1284 |
2.2043 |
2.6914 |
1.1214 |
| O4 |
2.4261 |
1.2095 |
3.5419 |
| 4.1444 |
3.0254 |
2.5937 |
2.0471 |
4.1462 |
| O5 |
2.4063 |
2.9837 |
1.2147 |
4.1444 |
| 2.6898 |
3.3120 |
2.6831 |
2.0416 |
| H6 |
1.1063 |
2.1214 |
2.1284 |
3.0254 |
2.6898 |
| 1.8023 |
2.5768 |
2.9714 |
| H7 |
1.0992 |
2.1726 |
2.2043 |
2.5937 |
3.3120 |
1.8023 |
| 3.1232 |
2.4431 |
| H8 |
2.2249 |
1.1203 |
2.6914 |
2.0471 |
2.6831 |
2.5768 |
3.1232 |
| 3.6494 |
| H9 |
2.2438 |
3.3039 |
1.1214 |
4.1462 |
2.0416 |
2.9714 |
2.4431 |
3.6494 |
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Maximum atom distance is 4.1462Å
between atoms O4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
124.013 |
|
C1 |
C3 |
O5 |
122.776 |
|
C2 |
C1 |
C3 |
110.144 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.075 |
|
C1 |
C3 |
H9 |
115.396 |
|
C2 |
C1 |
H6 |
105.866 |
|
C2 |
C1 |
H7 |
110.185 |
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C3 |
C1 |
H6 |
107.145 |
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C3 |
C1 |
H7 |
113.563 |
|
O4 |
C2 |
H8 |
122.912 |
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O5 |
C3 |
H9 |
121.782 |
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H6 |
C1 |
H7 |
109.607 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.