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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-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8643 |
|
0.8616 |
0.0676 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0727 |
|
2.0663 |
0.1622 |
0.0000 |
| O3 |
0.0000 |
1.1497 |
0.0434 |
|
-0.0467 |
1.1496 |
0.0000 |
| O4 |
0.0000 |
-1.1497 |
0.0434 |
|
0.1333 |
-1.1428 |
0.0000 |
| C5 |
0.2238 |
0.7409 |
-1.2901 |
|
-1.3442 |
0.6377 |
0.2238 |
| C6 |
-0.2238 |
-0.7409 |
-1.2901 |
|
-1.2282 |
-0.8396 |
-0.2238 |
| H7 |
-0.3768 |
1.3742 |
-1.9604 |
|
-2.0619 |
1.2165 |
-0.3768 |
| H8 |
1.2974 |
0.8446 |
-1.5299 |
|
-1.5913 |
0.7222 |
1.2974 |
| H9 |
0.3768 |
-1.3742 |
-1.9604 |
|
-1.8468 |
-1.5234 |
0.3768 |
| H10 |
-1.2974 |
-0.8446 |
-1.5299 |
|
-1.4591 |
-0.9617 |
-1.2974 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2084 |
1.4127 |
1.4127 |
2.2892 |
2.2892 |
3.1637 |
2.8511 |
3.1637 |
2.8511 |
| O2 |
1.2084 |
| 2.3323 |
2.3323 |
3.4507 |
3.4507 |
4.2774 |
3.9211 |
4.2774 |
3.9211 |
| O3 |
1.4127 |
2.3323 |
| 2.2994 |
1.4127 |
2.3244 |
2.0513 |
2.0620 |
3.2446 |
2.8523 |
| O4 |
1.4127 |
2.3323 |
2.2994 |
| 2.3244 |
1.4127 |
3.2446 |
2.8523 |
2.0513 |
2.0620 |
| C5 |
2.2892 |
3.4507 |
1.4127 |
2.3244 |
|
1.5480 |
1.1005 |
1.1049 |
2.2240 |
2.2103 |
| C6 |
2.2892 |
3.4507 |
2.3244 |
1.4127 |
1.5480 |
| 2.2240 |
2.2103 |
1.1005 |
1.1049 |
| H7 |
3.1637 |
4.2774 |
2.0513 |
3.2446 |
1.1005 |
2.2240 |
| 1.8079 |
2.8497 |
2.4404 |
| H8 |
2.8511 |
3.9211 |
2.0620 |
2.8523 |
1.1049 |
2.2103 |
1.8079 |
| 2.4404 |
3.0961 |
| H9 |
3.1637 |
4.2774 |
3.2446 |
2.0513 |
2.2240 |
1.1005 |
2.8497 |
2.4404 |
| 1.8079 |
| H10 |
2.8511 |
3.9211 |
2.8523 |
2.0620 |
2.2103 |
1.1049 |
2.4404 |
3.0961 |
1.8079 |
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Maximum atom distance is 4.2774Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
108.240 |
|
C1 |
O4 |
C6 |
108.240 |
|
O2 |
C1 |
O3 |
125.525 |
|
O2 |
C1 |
O4 |
125.525 |
|
O3 |
C1 |
O4 |
108.950 |
|
O3 |
C5 |
C6 |
103.367 |
|
O4 |
C6 |
C5 |
103.367 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
108.782 |
|
O3 |
C5 |
H8 |
109.370 |
|
O4 |
C6 |
H9 |
108.782 |
|
O4 |
C6 |
H10 |
109.370 |
|
C5 |
C6 |
H9 |
113.142 |
|
C5 |
C6 |
H10 |
111.766 |
|
C6 |
C5 |
H7 |
113.142 |
|
C6 |
C5 |
H8 |
111.766 |
|
H7 |
C5 |
H8 |
110.130 |
|
H9 |
C6 |
H10 |
110.130 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.