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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 C3H4O2 (Methyl glyoxal)
1A' CS
1910171554
InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 INChIKey=AIJULSRZWUXGPQ-UHFFFAOYSA-N
B3LYP/CEP-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.8488 |
-0.7458 |
0.0000 |
|
-0.5544 |
-0.9845 |
0.0000 |
C2 |
0.0000 |
0.5646 |
0.0000 |
|
0.5524 |
0.1166 |
0.0000 |
C3 |
1.5160 |
0.4082 |
0.0000 |
|
0.0864 |
1.5676 |
0.0000 |
O4 |
-0.3569 |
-1.8648 |
0.0000 |
|
-1.7509 |
-0.7343 |
0.0000 |
O5 |
-0.6063 |
1.6331 |
0.0000 |
|
1.7232 |
-0.2560 |
0.0000 |
H6 |
-1.9518 |
-0.5619 |
0.0000 |
|
-0.1467 |
-2.0258 |
0.0000 |
H7 |
1.9943 |
1.3983 |
0.0000 |
|
0.9563 |
2.2400 |
0.0000 |
H8 |
1.8301 |
-0.1727 |
0.8845 |
|
-0.5469 |
1.7550 |
0.8845 |
H9 |
1.8301 |
-0.1727 |
-0.8845 |
|
-0.5469 |
1.7550 |
-0.8845 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5613 |
2.6314 |
1.2224 |
2.3912 |
1.1182 |
3.5609 |
2.8788 |
2.8788 |
C2 |
1.5613 |
|
1.5241 |
2.4555 |
1.2286 |
2.2535 |
2.1615 |
2.1622 |
2.1622 |
C3 |
2.6314 |
1.5241 |
| 2.9452 |
2.4505 |
3.6010 |
1.0995 |
1.1038 |
1.1038 |
O4 |
1.2224 |
2.4555 |
2.9452 |
| 3.5068 |
2.0595 |
4.0219 |
2.9032 |
2.9032 |
O5 |
2.3912 |
1.2286 |
2.4505 |
3.5068 |
| 2.5746 |
2.6112 |
3.1591 |
3.1591 |
H6 |
1.1182 |
2.2535 |
3.6010 |
2.0595 |
2.5746 |
| 4.4061 |
3.9034 |
3.9034 |
H7 |
3.5609 |
2.1615 |
1.0995 |
4.0219 |
2.6112 |
4.4061 |
| 1.8103 |
1.8103 |
H8 |
2.8788 |
2.1622 |
1.1038 |
2.9032 |
3.1591 |
3.9034 |
1.8103 |
| 1.7690 |
H9 |
2.8788 |
2.1622 |
1.1038 |
2.9032 |
3.1591 |
3.9034 |
1.8103 |
1.7690 |
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Maximum atom distance is 4.4061Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
117.046 |
|
C1 |
C2 |
O5 |
117.493 |
C2 |
C1 |
O4 |
123.334 |
|
C3 |
C2 |
O5 |
125.461 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H6 |
113.469 |
|
C2 |
C3 |
H7 |
109.894 |
C2 |
C3 |
H8 |
109.697 |
|
C2 |
C3 |
H9 |
109.697 |
O4 |
C1 |
H6 |
123.197 |
|
H7 |
C3 |
H8 |
110.493 |
H7 |
C3 |
H9 |
110.493 |
|
H8 |
C3 |
H9 |
106.510 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.