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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
B3LYP/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 |
0.8665 |
|
0.8665 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0557 |
|
2.0557 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1341 |
0.0474 |
|
0.0474 |
1.1307 |
-0.0887 |
| O4 |
0.0000 |
-1.1341 |
0.0474 |
|
0.0474 |
-1.1307 |
0.0887 |
| C5 |
0.1874 |
0.7477 |
-1.2841 |
|
-1.2841 |
0.7601 |
0.1284 |
| C6 |
-0.1874 |
-0.7477 |
-1.2841 |
|
-1.2841 |
-0.7601 |
-0.1284 |
| H7 |
-0.4562 |
1.3502 |
-1.9289 |
|
-1.9289 |
1.3104 |
-0.5604 |
| H8 |
1.2348 |
0.9095 |
-1.5679 |
|
-1.5679 |
1.0032 |
1.1599 |
| H9 |
0.4562 |
-1.3502 |
-1.9289 |
|
-1.9289 |
-1.3104 |
0.5604 |
| H10 |
-1.2348 |
-0.9095 |
-1.5679 |
|
-1.5679 |
-1.0032 |
-1.1599 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1893 |
1.3990 |
1.3990 |
2.2845 |
2.2845 |
3.1377 |
2.8771 |
3.1377 |
2.8771 |
| O2 |
1.1893 |
| 2.3065 |
2.3065 |
3.4276 |
3.4276 |
4.2319 |
3.9348 |
4.2319 |
3.9348 |
| O3 |
1.3990 |
2.3065 |
| 2.2683 |
1.3990 |
2.3129 |
2.0398 |
2.0455 |
3.2072 |
2.8827 |
| O4 |
1.3990 |
2.3065 |
2.2683 |
| 2.3129 |
1.3990 |
3.2072 |
2.8827 |
2.0398 |
2.0455 |
| C5 |
2.2845 |
3.4276 |
1.3990 |
2.3129 |
|
1.5417 |
1.0922 |
1.0972 |
2.2112 |
2.2021 |
| C6 |
2.2845 |
3.4276 |
2.3129 |
1.3990 |
1.5417 |
| 2.2112 |
2.2021 |
1.0922 |
1.0972 |
| H7 |
3.1377 |
4.2319 |
2.0398 |
3.2072 |
1.0922 |
2.2112 |
| 1.7844 |
2.8504 |
2.4171 |
| H8 |
2.8771 |
3.9348 |
2.0455 |
2.8827 |
1.0972 |
2.2021 |
1.7844 |
| 2.4171 |
3.0671 |
| H9 |
3.1377 |
4.2319 |
3.2072 |
2.0398 |
2.2112 |
1.0922 |
2.8504 |
2.4171 |
| 1.7844 |
| H10 |
2.8771 |
3.9348 |
2.8827 |
2.0455 |
2.2021 |
1.0972 |
2.4171 |
3.0671 |
1.7844 |
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Maximum atom distance is 4.2319Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.469 |
|
C1 |
O4 |
C6 |
109.469 |
|
O2 |
C1 |
O3 |
125.837 |
|
O2 |
C1 |
O4 |
125.837 |
|
O3 |
C1 |
O4 |
108.325 |
|
O3 |
C5 |
C6 |
103.613 |
|
O4 |
C6 |
C5 |
103.613 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.306 |
|
O3 |
C5 |
H8 |
109.471 |
|
O4 |
C6 |
H9 |
109.306 |
|
O4 |
C6 |
H10 |
109.471 |
|
C5 |
C6 |
H9 |
113.065 |
|
C5 |
C6 |
H10 |
112.028 |
|
C6 |
C5 |
H7 |
113.065 |
|
C6 |
C5 |
H8 |
112.028 |
|
H7 |
C5 |
H8 |
109.178 |
|
H9 |
C6 |
H10 |
109.178 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.