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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
M06-2X/6-311G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8594 |
|
0.8594 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0339 |
|
2.0339 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1245 |
0.0467 |
|
0.0467 |
1.1204 |
-0.0961 |
| O4 |
0.0000 |
-1.1245 |
0.0467 |
|
0.0467 |
-1.1204 |
0.0961 |
| C5 |
0.2032 |
0.7400 |
-1.2708 |
|
-1.2708 |
0.7546 |
0.1393 |
| C6 |
-0.2032 |
-0.7400 |
-1.2708 |
|
-1.2708 |
-0.7546 |
-0.1393 |
| H7 |
-0.4122 |
1.3515 |
-1.9285 |
|
-1.9285 |
1.3113 |
-0.5261 |
| H8 |
1.2574 |
0.8686 |
-1.5339 |
|
-1.5339 |
0.9729 |
1.1786 |
| H9 |
0.4122 |
-1.3515 |
-1.9285 |
|
-1.9285 |
-1.3113 |
0.5261 |
| H10 |
-1.2574 |
-0.8686 |
-1.5339 |
|
-1.5339 |
-0.9729 |
-1.1786 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1745 |
1.3875 |
1.3875 |
2.2642 |
2.2642 |
3.1255 |
2.8396 |
3.1255 |
2.8396 |
| O2 |
1.1745 |
| 2.2833 |
2.2833 |
3.3926 |
3.3926 |
4.2068 |
3.8813 |
4.2068 |
3.8813 |
| O3 |
1.3875 |
2.2833 |
| 2.2491 |
1.3875 |
2.2921 |
2.0305 |
2.0359 |
3.1941 |
2.8376 |
| O4 |
1.3875 |
2.2833 |
2.2491 |
| 2.2921 |
1.3875 |
3.1941 |
2.8376 |
2.0305 |
2.0359 |
| C5 |
2.2642 |
3.3926 |
1.3875 |
2.2921 |
|
1.5347 |
1.0887 |
1.0941 |
2.2023 |
2.1886 |
| C6 |
2.2642 |
3.3926 |
2.2921 |
1.3875 |
1.5347 |
| 2.2023 |
2.1886 |
1.0887 |
1.0941 |
| H7 |
3.1255 |
4.2068 |
2.0305 |
3.1941 |
1.0887 |
2.2023 |
| 1.7822 |
2.8258 |
2.4081 |
| H8 |
2.8396 |
3.8813 |
2.0359 |
2.8376 |
1.0941 |
2.1886 |
1.7822 |
| 2.4081 |
3.0565 |
| H9 |
3.1255 |
4.2068 |
3.1941 |
2.0305 |
2.2023 |
1.0887 |
2.8258 |
2.4081 |
| 1.7822 |
| H10 |
2.8396 |
3.8813 |
2.8376 |
2.0359 |
2.1886 |
1.0941 |
2.4081 |
3.0565 |
1.7822 |
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Maximum atom distance is 4.2068Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.363 |
|
C1 |
O4 |
C6 |
109.363 |
|
O2 |
C1 |
O3 |
125.855 |
|
O2 |
C1 |
O4 |
125.855 |
|
O3 |
C1 |
O4 |
108.289 |
|
O3 |
C5 |
C6 |
103.208 |
|
O4 |
C6 |
C5 |
103.208 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.584 |
|
O3 |
C5 |
H8 |
109.688 |
|
O4 |
C6 |
H9 |
109.584 |
|
O4 |
C6 |
H10 |
109.688 |
|
C5 |
C6 |
H9 |
113.073 |
|
C5 |
C6 |
H10 |
111.629 |
|
C6 |
C5 |
H7 |
113.073 |
|
C6 |
C5 |
H8 |
111.629 |
|
H7 |
C5 |
H8 |
109.470 |
|
H9 |
C6 |
H10 |
109.470 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.