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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
B1B95/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8555 |
|
0.8555 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0389 |
|
2.0389 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1239 |
0.0455 |
|
0.0455 |
1.1199 |
-0.0947 |
| O4 |
0.0000 |
-1.1239 |
0.0455 |
|
0.0455 |
-1.1199 |
0.0947 |
| C5 |
0.2001 |
0.7377 |
-1.2698 |
|
-1.2698 |
0.7520 |
0.1372 |
| C6 |
-0.2001 |
-0.7377 |
-1.2698 |
|
-1.2698 |
-0.7520 |
-0.1372 |
| H7 |
-0.4177 |
1.3496 |
-1.9274 |
|
-1.9274 |
1.3096 |
-0.5299 |
| H8 |
1.2524 |
0.8756 |
-1.5404 |
|
-1.5404 |
0.9780 |
1.1742 |
| H9 |
0.4177 |
-1.3496 |
-1.9274 |
|
-1.9274 |
-1.3096 |
0.5299 |
| H10 |
-1.2524 |
-0.8756 |
-1.5404 |
|
-1.5404 |
-0.9780 |
-1.1742 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1833 |
1.3854 |
1.3854 |
2.2586 |
2.2586 |
3.1210 |
2.8418 |
3.1210 |
2.8418 |
| O2 |
1.1833 |
| 2.2883 |
2.2883 |
3.3958 |
3.3958 |
4.2103 |
3.8918 |
4.2103 |
3.8918 |
| O3 |
1.3854 |
2.2883 |
| 2.2478 |
1.3854 |
2.2882 |
2.0292 |
2.0360 |
3.1914 |
2.8429 |
| O4 |
1.3854 |
2.2883 |
2.2478 |
| 2.2882 |
1.3854 |
3.1914 |
2.8429 |
2.0292 |
2.0360 |
| C5 |
2.2586 |
3.3958 |
1.3854 |
2.2882 |
|
1.5287 |
1.0901 |
1.0953 |
2.1993 |
2.1877 |
| C6 |
2.2586 |
3.3958 |
2.2882 |
1.3854 |
1.5287 |
| 2.1993 |
2.1877 |
1.0901 |
1.0953 |
| H7 |
3.1210 |
4.2103 |
2.0292 |
3.1914 |
1.0901 |
2.1993 |
| 1.7787 |
2.8255 |
2.4080 |
| H8 |
2.8418 |
3.8918 |
2.0360 |
2.8429 |
1.0953 |
2.1877 |
1.7787 |
| 2.4080 |
3.0564 |
| H9 |
3.1210 |
4.2103 |
3.1914 |
2.0292 |
2.1993 |
1.0901 |
2.8255 |
2.4080 |
| 1.7787 |
| H10 |
2.8418 |
3.8918 |
2.8429 |
2.0360 |
2.1877 |
1.0953 |
2.4080 |
3.0564 |
1.7787 |
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Maximum atom distance is 4.2103Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.206 |
|
C1 |
O4 |
C6 |
109.206 |
|
O2 |
C1 |
O3 |
125.780 |
|
O2 |
C1 |
O4 |
125.780 |
|
O3 |
C1 |
O4 |
108.440 |
|
O3 |
C5 |
C6 |
103.370 |
|
O4 |
C6 |
C5 |
103.370 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.537 |
|
O3 |
C5 |
H8 |
109.767 |
|
O4 |
C6 |
H9 |
109.537 |
|
O4 |
C6 |
H10 |
109.767 |
|
C5 |
C6 |
H9 |
113.167 |
|
C5 |
C6 |
H10 |
111.900 |
|
C6 |
C5 |
H7 |
113.167 |
|
C6 |
C5 |
H8 |
111.900 |
|
H7 |
C5 |
H8 |
108.951 |
|
H9 |
C6 |
H10 |
108.951 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.