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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 C2H4CO3 (Ethylene carbonate)
1A C2
1910171554
InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2 INChIKey=KMTRUDSVKNLOMY-UHFFFAOYSA-N
MP2/CEP-121G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9119 |
|
0.9119 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.1442 |
|
2.1442 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1841 |
0.0402 |
|
0.0402 |
1.1792 |
-0.1072 |
| O4 |
0.0000 |
-1.1841 |
0.0402 |
|
0.0402 |
-1.1792 |
0.1072 |
| C5 |
0.2328 |
0.7480 |
-1.3445 |
|
-1.3445 |
0.7660 |
0.1641 |
| C6 |
-0.2328 |
-0.7480 |
-1.3445 |
|
-1.3445 |
-0.7660 |
-0.1641 |
| H7 |
-0.3648 |
1.3942 |
-1.9971 |
|
-1.9971 |
1.3555 |
-0.4895 |
| H8 |
1.3055 |
0.8433 |
-1.5701 |
|
-1.5701 |
0.9580 |
1.2238 |
| H9 |
0.3648 |
-1.3942 |
-1.9971 |
|
-1.9971 |
-1.3555 |
0.4895 |
| H10 |
-1.3055 |
-0.8433 |
-1.5701 |
|
-1.5701 |
-0.9580 |
-1.2238 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2323 |
1.4703 |
1.4703 |
2.3885 |
2.3885 |
3.2464 |
2.9284 |
3.2464 |
2.9284 |
| O2 |
1.2323 |
| 2.4143 |
2.4143 |
3.5756 |
3.5756 |
4.3848 |
4.0263 |
4.3848 |
4.0263 |
| O3 |
1.4703 |
2.4143 |
| 2.3681 |
1.4703 |
2.3884 |
2.0803 |
2.1008 |
3.3062 |
2.8996 |
| O4 |
1.4703 |
2.4143 |
2.3681 |
| 2.3884 |
1.4703 |
3.3062 |
2.8996 |
2.0803 |
2.1008 |
| C5 |
2.3885 |
3.5756 |
1.4703 |
2.3884 |
|
1.5667 |
1.0957 |
1.1003 |
2.2433 |
2.2247 |
| C6 |
2.3885 |
3.5756 |
2.3884 |
1.4703 |
1.5667 |
| 2.2433 |
2.2247 |
1.0957 |
1.1003 |
| H7 |
3.2464 |
4.3848 |
2.0803 |
3.3062 |
1.0957 |
2.2433 |
| 1.8099 |
2.8823 |
2.4645 |
| H8 |
2.9284 |
4.0263 |
2.1008 |
2.8996 |
1.1003 |
2.2247 |
1.8099 |
| 2.4645 |
3.1083 |
| H9 |
3.2464 |
4.3848 |
3.3062 |
2.0803 |
2.2433 |
1.0957 |
2.8823 |
2.4645 |
| 1.8099 |
| H10 |
2.9284 |
4.0263 |
2.8996 |
2.1008 |
2.2247 |
1.1003 |
2.4645 |
3.1083 |
1.8099 |
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Maximum atom distance is 4.3848Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
108.632 |
|
C1 |
O4 |
C6 |
108.632 |
|
O2 |
C1 |
O3 |
126.359 |
|
O2 |
C1 |
O4 |
126.359 |
|
O3 |
C1 |
O4 |
107.282 |
|
O3 |
C5 |
C6 |
103.659 |
|
O4 |
C6 |
C5 |
103.659 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
107.435 |
|
O3 |
C5 |
H8 |
108.770 |
|
O4 |
C6 |
H9 |
107.435 |
|
O4 |
C6 |
H10 |
108.770 |
|
C5 |
C6 |
H9 |
113.645 |
|
C5 |
C6 |
H10 |
111.865 |
|
C6 |
C5 |
H7 |
113.645 |
|
C6 |
C5 |
H8 |
111.865 |
|
H7 |
C5 |
H8 |
111.008 |
|
H9 |
C6 |
H10 |
111.008 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.