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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 (Methyl glyoxal)
1A' CS
1910171554
InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 INChIKey=AIJULSRZWUXGPQ-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.8404 |
-0.7339 |
0.0000 |
|
-0.5242 |
-0.9849 |
0.0000 |
| C2 |
0.0000 |
0.5597 |
0.0000 |
|
0.5451 |
0.1269 |
0.0000 |
| C3 |
1.4991 |
0.3947 |
0.0000 |
|
0.0445 |
1.5495 |
0.0000 |
| O4 |
-0.3552 |
-1.8525 |
0.0000 |
|
-1.7237 |
-0.7661 |
0.0000 |
| O5 |
-0.5979 |
1.6300 |
0.0000 |
|
1.7231 |
-0.2127 |
0.0000 |
| H6 |
-1.9451 |
-0.5366 |
0.0000 |
|
-0.0816 |
-2.0161 |
0.0000 |
| H7 |
1.9904 |
1.3775 |
0.0000 |
|
0.8903 |
2.2510 |
0.0000 |
| H8 |
1.8138 |
-0.1915 |
0.8815 |
|
-0.5978 |
1.7231 |
0.8815 |
| H9 |
1.8138 |
-0.1915 |
-0.8815 |
|
-0.5978 |
1.7231 |
-0.8815 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5426 |
2.5975 |
1.2193 |
2.3762 |
1.1222 |
3.5315 |
2.8488 |
2.8488 |
| C2 |
1.5426 |
|
1.5082 |
2.4382 |
1.2260 |
2.2327 |
2.1519 |
2.1520 |
2.1520 |
| C3 |
2.5975 |
1.5082 |
| 2.9135 |
2.4338 |
3.5679 |
1.0988 |
1.1044 |
1.1044 |
| O4 |
1.2193 |
2.4382 |
2.9135 |
| 3.4909 |
2.0638 |
3.9919 |
2.8707 |
2.8707 |
| O5 |
2.3762 |
1.2260 |
2.4338 |
3.4909 |
| 2.5512 |
2.6006 |
3.1482 |
3.1482 |
| H6 |
1.1222 |
2.2327 |
3.5679 |
2.0638 |
2.5512 |
| 4.3763 |
3.8762 |
3.8762 |
| H7 |
3.5315 |
2.1519 |
1.0988 |
3.9919 |
2.6006 |
4.3763 |
| 1.8084 |
1.8084 |
| H8 |
2.8488 |
2.1520 |
1.1044 |
2.8707 |
3.1482 |
3.8762 |
1.8084 |
| 1.7631 |
| H9 |
2.8488 |
2.1520 |
1.1044 |
2.8707 |
3.1482 |
3.8762 |
1.8084 |
1.7631 |
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Maximum atom distance is 4.3763Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
116.729 |
|
C1 |
C2 |
O5 |
117.799 |
|
C2 |
C1 |
O4 |
123.544 |
|
C3 |
C2 |
O5 |
125.472 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
112.886 |
|
C2 |
C3 |
H7 |
110.279 |
|
C2 |
C3 |
H8 |
109.955 |
|
C2 |
C3 |
H9 |
109.955 |
|
O4 |
C1 |
H6 |
123.570 |
|
H7 |
C3 |
H8 |
110.325 |
|
H7 |
C3 |
H9 |
110.325 |
|
H8 |
C3 |
H9 |
105.916 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.