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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
wB97X-D/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.8405 |
-0.7312 |
0.0000 |
|
-0.5183 |
-0.9861 |
0.0000 |
| C2 |
0.0000 |
0.5546 |
0.0000 |
|
0.5397 |
0.1275 |
0.0000 |
| C3 |
1.4912 |
0.3923 |
0.0000 |
|
0.0389 |
1.5415 |
0.0000 |
| O4 |
-0.3642 |
-1.8284 |
0.0000 |
|
-1.6956 |
-0.7749 |
0.0000 |
| O5 |
-0.5784 |
1.6080 |
0.0000 |
|
1.6980 |
-0.1931 |
0.0000 |
| H6 |
-1.9297 |
-0.5411 |
0.0000 |
|
-0.0828 |
-2.0024 |
0.0000 |
| H7 |
1.9645 |
1.3699 |
0.0000 |
|
0.8814 |
2.2269 |
0.0000 |
| H8 |
1.8010 |
-0.1801 |
0.8747 |
|
-0.5895 |
1.7113 |
0.8747 |
| H9 |
1.8010 |
-0.1801 |
-0.8747 |
|
-0.5895 |
1.7113 |
-0.8747 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5361 |
2.5883 |
1.1962 |
2.3538 |
1.1056 |
3.5047 |
2.8366 |
2.8366 |
| C2 |
1.5361 |
|
1.5000 |
2.4106 |
1.2018 |
2.2190 |
2.1270 |
2.1327 |
2.1327 |
| C3 |
2.5883 |
1.5000 |
| 2.8938 |
2.4003 |
3.5459 |
1.0862 |
1.0903 |
1.0903 |
| O4 |
1.1962 |
2.4106 |
2.8938 |
| 3.4431 |
2.0268 |
3.9563 |
2.8583 |
2.8583 |
| O5 |
2.3538 |
1.2018 |
2.4003 |
3.4431 |
| 2.5386 |
2.5540 |
3.1023 |
3.1023 |
| H6 |
1.1056 |
2.2190 |
3.5459 |
2.0268 |
2.5386 |
| 4.3378 |
3.8488 |
3.8488 |
| H7 |
3.5047 |
2.1270 |
1.0862 |
3.9563 |
2.5540 |
4.3378 |
| 1.7873 |
1.7873 |
| H8 |
2.8366 |
2.1327 |
1.0903 |
2.8583 |
3.1023 |
3.8488 |
1.7873 |
| 1.7494 |
| H9 |
2.8366 |
2.1327 |
1.0903 |
2.8583 |
3.1023 |
3.8488 |
1.7873 |
1.7494 |
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Maximum atom distance is 4.3378Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
116.964 |
|
C1 |
C2 |
O5 |
118.057 |
|
C2 |
C1 |
O4 |
123.362 |
|
C3 |
C2 |
O5 |
124.979 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
113.274 |
|
C2 |
C3 |
H7 |
109.622 |
|
C2 |
C3 |
H8 |
109.830 |
|
C2 |
C3 |
H9 |
109.830 |
|
O4 |
C1 |
H6 |
123.365 |
|
H7 |
C3 |
H8 |
110.412 |
|
H7 |
C3 |
H9 |
110.412 |
|
H8 |
C3 |
H9 |
106.695 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.