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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
M06-2X/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.8869 |
-0.7139 |
0.0000 |
|
-0.8986 |
-0.6992 |
0.0000 |
| C2 |
0.0000 |
0.5784 |
0.0000 |
|
0.5630 |
-0.1329 |
0.0000 |
| C3 |
1.5226 |
0.3089 |
0.0000 |
|
0.6503 |
1.4109 |
0.0000 |
| O4 |
-0.4160 |
-1.8603 |
0.0000 |
|
-1.9061 |
0.0225 |
0.0000 |
| O5 |
-0.5204 |
1.7051 |
0.0000 |
|
1.5400 |
-0.8981 |
0.0000 |
| H6 |
-1.9846 |
-0.4980 |
0.0000 |
|
-0.9405 |
-1.8171 |
0.0000 |
| H7 |
2.0768 |
1.2530 |
0.0000 |
|
1.6965 |
1.7335 |
0.0000 |
| H8 |
1.7923 |
-0.2769 |
0.8872 |
|
0.1421 |
1.8079 |
0.8872 |
| H9 |
1.7923 |
-0.2769 |
-0.8872 |
|
0.1421 |
1.8079 |
-0.8872 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5674 |
2.6176 |
1.2393 |
2.4467 |
1.1187 |
3.5570 |
2.8559 |
2.8559 |
| C2 |
1.5674 |
|
1.5462 |
2.4739 |
1.2411 |
2.2577 |
2.1836 |
2.1751 |
2.1751 |
| C3 |
2.6176 |
1.5462 |
| 2.9092 |
2.4745 |
3.5988 |
1.0948 |
1.0968 |
1.0968 |
| O4 |
1.2393 |
2.4739 |
2.9092 |
| 3.5670 |
2.0776 |
3.9883 |
2.8584 |
2.8584 |
| O5 |
2.4467 |
1.2411 |
2.4745 |
3.5670 |
| 2.6453 |
2.6363 |
3.1724 |
3.1724 |
| H6 |
1.1187 |
2.2577 |
3.5988 |
2.0776 |
2.6453 |
| 4.4228 |
3.8859 |
3.8859 |
| H7 |
3.5570 |
2.1836 |
1.0948 |
3.9883 |
2.6363 |
4.4228 |
| 1.7913 |
1.7913 |
| H8 |
2.8559 |
2.1751 |
1.0968 |
2.8584 |
3.1724 |
3.8859 |
1.7913 |
| 1.7744 |
| H9 |
2.8559 |
2.1751 |
1.0968 |
2.8584 |
3.1724 |
3.8859 |
1.7913 |
1.7744 |
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Maximum atom distance is 4.4228Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.422 |
|
C1 |
C2 |
O5 |
120.749 |
|
C2 |
C1 |
O4 |
123.205 |
|
C3 |
C2 |
O5 |
124.828 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
113.330 |
|
C2 |
C3 |
H7 |
110.376 |
|
C2 |
C3 |
H8 |
109.585 |
|
C2 |
C3 |
H9 |
109.585 |
|
O4 |
C1 |
H6 |
123.465 |
|
H7 |
C3 |
H8 |
109.640 |
|
H7 |
C3 |
H9 |
109.640 |
|
H8 |
C3 |
H9 |
107.973 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.