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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)
1A1 C2V
1910171554
InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2 INChIKey=KMTRUDSVKNLOMY-UHFFFAOYSA-N
CCD/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8984 |
|
0.8984 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0968 |
|
2.0968 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1682 |
0.0616 |
|
0.0616 |
1.1682 |
0.0000 |
| O4 |
0.0000 |
-1.1682 |
0.0616 |
|
0.0616 |
-1.1682 |
0.0000 |
| C5 |
0.0000 |
0.7920 |
-1.3253 |
|
-1.3253 |
0.7920 |
0.0000 |
| C6 |
0.0000 |
-0.7920 |
-1.3253 |
|
-1.3253 |
-0.7920 |
0.0000 |
| H7 |
-0.8960 |
1.1921 |
-1.8116 |
|
-1.8116 |
1.1921 |
-0.8960 |
| H8 |
0.8960 |
1.1921 |
-1.8116 |
|
-1.8116 |
1.1921 |
0.8960 |
| H9 |
0.8960 |
-1.1921 |
-1.8116 |
|
-1.8116 |
-1.1921 |
0.8960 |
| H10 |
-0.8960 |
-1.1921 |
-1.8116 |
|
-1.8116 |
-1.1921 |
-0.8960 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1984 |
1.4370 |
1.4370 |
2.3605 |
2.3605 |
3.0932 |
3.0932 |
3.0932 |
3.0932 |
| O2 |
1.1984 |
| 2.3467 |
2.3467 |
3.5125 |
3.5125 |
4.1833 |
4.1833 |
4.1833 |
4.1833 |
| O3 |
1.4370 |
2.3467 |
| 2.3364 |
1.4370 |
2.4012 |
2.0766 |
2.0766 |
3.1437 |
3.1437 |
| O4 |
1.4370 |
2.3467 |
2.3364 |
| 2.4012 |
1.4370 |
3.1437 |
3.1437 |
2.0766 |
2.0766 |
| C5 |
2.3605 |
3.5125 |
1.4370 |
2.4012 |
|
1.5839 |
1.0952 |
1.0952 |
2.2306 |
2.2306 |
| C6 |
2.3605 |
3.5125 |
2.4012 |
1.4370 |
1.5839 |
| 2.2306 |
2.2306 |
1.0952 |
1.0952 |
| H7 |
3.0932 |
4.1833 |
2.0766 |
3.1437 |
1.0952 |
2.2306 |
| 1.7920 |
2.9825 |
2.3842 |
| H8 |
3.0932 |
4.1833 |
2.0766 |
3.1437 |
1.0952 |
2.2306 |
1.7920 |
| 2.3842 |
2.9825 |
| H9 |
3.0932 |
4.1833 |
3.1437 |
2.0766 |
2.2306 |
1.0952 |
2.9825 |
2.3842 |
| 1.7920 |
| H10 |
3.0932 |
4.1833 |
3.1437 |
2.0766 |
2.2306 |
1.0952 |
2.3842 |
2.9825 |
1.7920 |
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Maximum atom distance is 4.1833Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
110.435 |
|
C1 |
O4 |
C6 |
110.435 |
|
O2 |
C1 |
O3 |
125.614 |
|
O2 |
C1 |
O4 |
125.614 |
|
O3 |
C1 |
O4 |
108.772 |
|
O3 |
C5 |
C6 |
105.179 |
|
O4 |
C6 |
C5 |
105.179 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.445 |
|
O3 |
C5 |
H8 |
109.445 |
|
O4 |
C6 |
H9 |
109.445 |
|
O4 |
C6 |
H10 |
109.445 |
|
C5 |
C6 |
H9 |
111.429 |
|
C5 |
C6 |
H10 |
111.429 |
|
C6 |
C5 |
H7 |
111.429 |
|
C6 |
C5 |
H8 |
111.429 |
|
H7 |
C5 |
H8 |
109.796 |
|
H9 |
C6 |
H10 |
109.796 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.