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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
B97D3/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0147 |
0.7174 |
0.3754 |
|
0.0178 |
0.7412 |
0.3257 |
| C2 |
-1.2436 |
0.2854 |
-0.3632 |
|
-1.2360 |
0.2720 |
-0.3977 |
| C3 |
1.0903 |
-0.3576 |
0.2049 |
|
1.0839 |
-0.3534 |
0.2428 |
| O4 |
-2.0067 |
-0.5528 |
0.0544 |
|
-2.0130 |
-0.5282 |
0.0663 |
| O5 |
2.1652 |
-0.1621 |
-0.3030 |
|
2.1669 |
-0.2036 |
-0.2635 |
| H6 |
-0.2254 |
0.7680 |
1.4443 |
|
-0.2348 |
0.8671 |
1.3856 |
| H7 |
0.3955 |
1.6739 |
0.0114 |
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0.4130 |
1.6668 |
-0.0977 |
| H8 |
-1.3991 |
0.7664 |
-1.3553 |
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-1.3744 |
0.6857 |
-1.4222 |
| H9 |
0.7924 |
-1.3597 |
0.5854 |
|
0.7708 |
-1.3242 |
0.6868 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5217 |
1.5302 |
2.4089 |
2.4204 |
1.0968 |
1.0919 |
2.2353 |
2.2278 |
| C2 |
1.5217 |
| 2.4867 |
1.2080 |
3.4386 |
2.1299 |
2.1806 |
1.1135 |
2.7842 |
| C3 |
1.5302 |
2.4867 |
| 3.1068 |
1.2048 |
2.1294 |
2.1557 |
3.1456 |
1.1125 |
| O4 |
2.4089 |
1.2080 |
3.1068 |
| 4.2054 |
2.6171 |
3.2757 |
2.0241 |
2.9611 |
| O5 |
2.4204 |
3.4386 |
1.2048 |
4.2054 |
| 3.1038 |
2.5694 |
3.8307 |
2.0268 |
| H6 |
1.0968 |
2.1299 |
2.1294 |
2.6171 |
3.1038 |
| 1.8053 |
3.0357 |
2.5102 |
| H7 |
1.0919 |
2.1806 |
2.1557 |
3.2757 |
2.5694 |
1.8053 |
| 2.4314 |
3.1128 |
| H8 |
2.2353 |
1.1135 |
3.1456 |
2.0241 |
3.8307 |
3.0357 |
2.4314 |
| 3.6179 |
| H9 |
2.2278 |
2.7842 |
1.1125 |
2.9611 |
2.0268 |
2.5102 |
3.1128 |
3.6179 |
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Maximum atom distance is 4.2054Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
124.736 |
|
C1 |
C3 |
O5 |
123.364 |
|
C2 |
C1 |
C3 |
114.340 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
114.318 |
|
C1 |
C3 |
H9 |
115.121 |
|
C2 |
C1 |
H6 |
107.490 |
|
C2 |
C1 |
H7 |
109.800 |
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C3 |
C1 |
H6 |
108.690 |
|
C3 |
C1 |
H7 |
109.941 |
|
O4 |
C2 |
H8 |
120.910 |
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O5 |
C3 |
H9 |
121.482 |
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H6 |
C1 |
H7 |
106.230 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.