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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
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0092 |
0.8452 |
0.0977 |
|
0.0268 |
0.8480 |
0.0642 |
| C2 |
-1.3922 |
0.3232 |
-0.0865 |
|
-1.3842 |
0.3491 |
-0.1112 |
| C3 |
1.0419 |
-0.2384 |
0.2963 |
|
1.0342 |
-0.2486 |
0.3145 |
| O4 |
-1.6802 |
-0.8221 |
-0.0717 |
|
-1.6970 |
-0.7882 |
-0.0536 |
| O5 |
2.0711 |
-0.2526 |
-0.2818 |
|
2.0673 |
-0.3078 |
-0.2537 |
| H6 |
0.0087 |
1.4913 |
0.9738 |
|
0.0335 |
1.5283 |
0.9139 |
| H7 |
0.2831 |
1.4630 |
-0.7489 |
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0.3205 |
1.4257 |
-0.8038 |
| H8 |
-2.1573 |
1.0871 |
-0.2492 |
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-2.1312 |
1.1221 |
-0.3107 |
| H9 |
0.7844 |
-1.0237 |
1.0068 |
|
0.7542 |
-0.9993 |
1.0533 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5068 |
1.5100 |
2.3795 |
2.3666 |
1.0885 |
1.0833 |
2.2074 |
2.2181 |
| C2 |
1.5068 |
| 2.5273 |
1.1810 |
3.5163 |
2.1098 |
2.1318 |
1.0933 |
2.7834 |
| C3 |
1.5100 |
2.5273 |
| 2.8081 |
1.1805 |
2.1256 |
2.1362 |
3.5056 |
1.0898 |
| O4 |
2.3795 |
1.1810 |
2.8081 |
| 3.8001 |
3.0491 |
3.0878 |
1.9758 |
2.6978 |
| O5 |
2.3666 |
3.5163 |
1.1805 |
3.8001 |
| 2.9784 |
2.5216 |
4.4357 |
1.9775 |
| H6 |
1.0885 |
2.1098 |
2.1256 |
3.0491 |
2.9784 |
| 1.7446 |
2.5200 |
2.6321 |
| H7 |
1.0833 |
2.1318 |
2.1362 |
3.0878 |
2.5216 |
1.7446 |
| 2.5192 |
3.0850 |
| H8 |
2.2074 |
1.0933 |
3.5056 |
1.9758 |
4.4357 |
2.5200 |
2.5192 |
| 3.8323 |
| H9 |
2.2181 |
2.7834 |
1.0898 |
2.6978 |
1.9775 |
2.6321 |
3.0850 |
3.8323 |
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Maximum atom distance is 4.4357Å
between atoms O5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
124.136 |
|
C1 |
C3 |
O5 |
122.714 |
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C2 |
C1 |
C3 |
113.802 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
115.276 |
|
C1 |
C3 |
H9 |
116.182 |
|
C2 |
C1 |
H6 |
107.673 |
|
C2 |
C1 |
H7 |
109.704 |
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C3 |
C1 |
H6 |
108.688 |
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C3 |
C1 |
H7 |
109.827 |
|
O4 |
C2 |
H8 |
120.586 |
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O5 |
C3 |
H9 |
121.103 |
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H6 |
C1 |
H7 |
106.890 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.