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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/6-31+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 |
0.8648 |
|
0.8648 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0566 |
|
2.0566 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1348 |
0.0443 |
|
0.0443 |
1.1306 |
-0.0977 |
| O4 |
0.0000 |
-1.1348 |
0.0443 |
|
0.0443 |
-1.1306 |
0.0977 |
| C5 |
0.2077 |
0.7385 |
-1.2827 |
|
-1.2827 |
0.7536 |
0.1433 |
| C6 |
-0.2077 |
-0.7385 |
-1.2827 |
|
-1.2827 |
-0.7536 |
-0.1433 |
| H7 |
-0.4027 |
1.3562 |
-1.9393 |
|
-1.9393 |
1.3165 |
-0.5180 |
| H8 |
1.2630 |
0.8658 |
-1.5399 |
|
-1.5399 |
0.9713 |
1.1838 |
| H9 |
0.4027 |
-1.3562 |
-1.9393 |
|
-1.9393 |
-1.3165 |
0.5180 |
| H10 |
-1.2630 |
-0.8658 |
-1.5399 |
|
-1.5399 |
-0.9713 |
-1.1838 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1918 |
1.4004 |
1.4004 |
2.2803 |
2.2803 |
3.1407 |
2.8508 |
3.1407 |
2.8508 |
| O2 |
1.1918 |
| 2.3102 |
2.3102 |
3.4262 |
3.4262 |
4.2389 |
3.9089 |
4.2389 |
3.9089 |
| O3 |
1.4004 |
2.3102 |
| 2.2697 |
1.4004 |
2.3050 |
2.0361 |
2.0438 |
3.2097 |
2.8473 |
| O4 |
1.4004 |
2.3102 |
2.2697 |
| 2.3050 |
1.4004 |
3.2097 |
2.8473 |
2.0361 |
2.0438 |
| C5 |
2.2803 |
3.4262 |
1.4004 |
2.3050 |
|
1.5342 |
1.0887 |
1.0937 |
2.2038 |
2.1915 |
| C6 |
2.2803 |
3.4262 |
2.3050 |
1.4004 |
1.5342 |
| 2.2038 |
2.1915 |
1.0887 |
1.0937 |
| H7 |
3.1407 |
4.2389 |
2.0361 |
3.2097 |
1.0887 |
2.2038 |
| 1.7818 |
2.8295 |
2.4160 |
| H8 |
2.8508 |
3.9089 |
2.0438 |
2.8473 |
1.0937 |
2.1915 |
1.7818 |
| 2.4160 |
3.0626 |
| H9 |
3.1407 |
4.2389 |
3.2097 |
2.0361 |
2.2038 |
1.0887 |
2.8295 |
2.4160 |
| 1.7818 |
| H10 |
2.8508 |
3.9089 |
2.8473 |
2.0438 |
2.1915 |
1.0937 |
2.4160 |
3.0626 |
1.7818 |
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Maximum atom distance is 4.2389Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.015 |
|
C1 |
O4 |
C6 |
109.015 |
|
O2 |
C1 |
O3 |
125.866 |
|
O2 |
C1 |
O4 |
125.866 |
|
O3 |
C1 |
O4 |
108.268 |
|
O3 |
C5 |
C6 |
103.434 |
|
O4 |
C6 |
C5 |
103.434 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.133 |
|
O3 |
C5 |
H8 |
109.450 |
|
O4 |
C6 |
H9 |
109.133 |
|
O4 |
C6 |
H10 |
109.450 |
|
C5 |
C6 |
H9 |
113.232 |
|
C5 |
C6 |
H10 |
111.916 |
|
C6 |
C5 |
H7 |
113.232 |
|
C6 |
C5 |
H8 |
111.916 |
|
H7 |
C5 |
H8 |
109.459 |
|
H9 |
C6 |
H10 |
109.459 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.