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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
B2PLYP=FULL/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8627 |
|
0.8595 |
0.0745 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0530 |
|
2.0454 |
0.1773 |
0.0000 |
| O3 |
0.0000 |
1.1338 |
0.0455 |
|
-0.0526 |
1.1334 |
0.0000 |
| O4 |
0.0000 |
-1.1338 |
0.0455 |
|
0.1432 |
-1.1256 |
0.0000 |
| C5 |
0.2034 |
0.7399 |
-1.2799 |
|
-1.3390 |
0.6266 |
0.2034 |
| C6 |
-0.2034 |
-0.7399 |
-1.2799 |
|
-1.2112 |
-0.8477 |
-0.2034 |
| H7 |
-0.4112 |
1.3525 |
-1.9379 |
|
-2.0474 |
1.1801 |
-0.4112 |
| H8 |
1.2560 |
0.8714 |
-1.5471 |
|
-1.6166 |
0.7346 |
1.2560 |
| H9 |
0.4112 |
-1.3525 |
-1.9379 |
|
-1.8139 |
-1.5148 |
0.4112 |
| H10 |
-1.2560 |
-0.8714 |
-1.5471 |
|
-1.4661 |
-1.0018 |
-1.2560 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1903 |
1.3976 |
1.3976 |
2.2759 |
2.2759 |
3.1371 |
2.8538 |
3.1371 |
2.8538 |
| O2 |
1.1903 |
| 2.3055 |
2.3055 |
3.4201 |
3.4201 |
4.2339 |
3.9113 |
4.2339 |
3.9113 |
| O3 |
1.3976 |
2.3055 |
| 2.2675 |
1.3976 |
2.3041 |
2.0374 |
2.0452 |
3.2069 |
2.8521 |
| O4 |
1.3976 |
2.3055 |
2.2675 |
| 2.3041 |
1.3976 |
3.2069 |
2.8521 |
2.0374 |
2.0452 |
| C5 |
2.2759 |
3.4201 |
1.3976 |
2.3041 |
|
1.5347 |
1.0890 |
1.0940 |
2.2033 |
2.1904 |
| C6 |
2.2759 |
3.4201 |
2.3041 |
1.3976 |
1.5347 |
| 2.2033 |
2.1904 |
1.0890 |
1.0940 |
| H7 |
3.1371 |
4.2339 |
2.0374 |
3.2069 |
1.0890 |
2.2033 |
| 1.7787 |
2.8272 |
2.4109 |
| H8 |
2.8538 |
3.9113 |
2.0452 |
2.8521 |
1.0940 |
2.1904 |
1.7787 |
| 2.4109 |
3.0574 |
| H9 |
3.1371 |
4.2339 |
3.2069 |
2.0374 |
2.2033 |
1.0890 |
2.8272 |
2.4109 |
| 1.7787 |
| H10 |
2.8538 |
3.9113 |
2.8521 |
2.0452 |
2.1904 |
1.0940 |
2.4109 |
3.0574 |
1.7787 |
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Maximum atom distance is 4.2339Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.022 |
|
C1 |
O4 |
C6 |
109.022 |
|
O2 |
C1 |
O3 |
125.783 |
|
O2 |
C1 |
O4 |
125.783 |
|
O3 |
C1 |
O4 |
108.433 |
|
O3 |
C5 |
C6 |
103.483 |
|
O4 |
C6 |
C5 |
103.483 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.413 |
|
O3 |
C5 |
H8 |
109.742 |
|
O4 |
C6 |
H9 |
109.413 |
|
O4 |
C6 |
H10 |
109.742 |
|
C5 |
C6 |
H9 |
113.130 |
|
C5 |
C6 |
H10 |
111.774 |
|
C6 |
C5 |
H7 |
113.130 |
|
C6 |
C5 |
H8 |
111.774 |
|
H7 |
C5 |
H8 |
109.139 |
|
H9 |
C6 |
H10 |
109.139 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.