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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
B97D3/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8555 |
|
0.8518 |
0.0797 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0580 |
|
2.0491 |
0.1917 |
0.0000 |
| O3 |
0.0000 |
1.1273 |
0.0702 |
|
-0.0351 |
1.1290 |
0.0000 |
| O4 |
0.0000 |
-1.1273 |
0.0702 |
|
0.1749 |
-1.1159 |
0.0000 |
| C5 |
0.1998 |
0.7412 |
-1.3091 |
|
-1.3724 |
0.6161 |
0.1998 |
| C6 |
-0.1998 |
-0.7412 |
-1.3091 |
|
-1.2343 |
-0.8600 |
-0.1998 |
| H7 |
-0.4346 |
1.3710 |
-1.9409 |
|
-2.0602 |
1.1842 |
-0.4346 |
| H8 |
1.2574 |
0.8953 |
-1.5647 |
|
-1.6413 |
0.7457 |
1.2574 |
| H9 |
0.4346 |
-1.3710 |
-1.9409 |
|
-1.8048 |
-1.5458 |
0.4346 |
| H10 |
-1.2574 |
-0.8953 |
-1.5647 |
|
-1.4745 |
-1.0372 |
-1.2574 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2025 |
1.3739 |
1.3739 |
2.2967 |
2.2967 |
3.1446 |
2.8706 |
3.1446 |
2.8706 |
| O2 |
1.2025 |
| 2.2853 |
2.2853 |
3.4535 |
3.4535 |
4.2497 |
3.9379 |
4.2497 |
3.9379 |
| O3 |
1.3739 |
2.2853 |
| 2.2547 |
1.4461 |
2.3310 |
2.0719 |
2.0756 |
3.2365 |
2.8888 |
| O4 |
1.3739 |
2.2853 |
2.2547 |
| 2.3310 |
1.4461 |
3.2365 |
2.8888 |
2.0719 |
2.0756 |
| C5 |
2.2967 |
3.4535 |
1.4461 |
2.3310 |
|
1.5354 |
1.0946 |
1.0990 |
2.2172 |
2.2062 |
| C6 |
2.2967 |
3.4535 |
2.3310 |
1.4461 |
1.5354 |
| 2.2172 |
2.2062 |
1.0946 |
1.0990 |
| H7 |
3.1446 |
4.2497 |
2.0719 |
3.2365 |
1.0946 |
2.2172 |
| 1.7974 |
2.8764 |
2.4402 |
| H8 |
2.8706 |
3.9379 |
2.0756 |
2.8888 |
1.0990 |
2.2062 |
1.7974 |
| 2.4402 |
3.0872 |
| H9 |
3.1446 |
4.2497 |
3.2365 |
2.0719 |
2.2172 |
1.0946 |
2.8764 |
2.4402 |
| 1.7974 |
| H10 |
2.8706 |
3.9379 |
2.8888 |
2.0756 |
2.2062 |
1.0990 |
2.4402 |
3.0872 |
1.7974 |
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Maximum atom distance is 4.2497Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
108.981 |
|
C1 |
O4 |
C6 |
108.981 |
|
O2 |
C1 |
O3 |
125.466 |
|
O2 |
C1 |
O4 |
125.466 |
|
O3 |
C1 |
O4 |
109.069 |
|
O3 |
C5 |
C6 |
102.588 |
|
O4 |
C6 |
C5 |
102.588 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.482 |
|
O3 |
C5 |
H8 |
109.300 |
|
O4 |
C6 |
H9 |
109.482 |
|
O4 |
C6 |
H10 |
109.300 |
|
C5 |
C6 |
H9 |
113.690 |
|
C5 |
C6 |
H10 |
111.867 |
|
C6 |
C5 |
H7 |
113.690 |
|
C6 |
C5 |
H8 |
111.867 |
|
H7 |
C5 |
H8 |
109.637 |
|
H9 |
C6 |
H10 |
109.637 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.