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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
PBEPBE/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 |
0.8660 |
|
0.8660 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0646 |
|
2.0646 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1435 |
0.0472 |
|
0.0472 |
1.1396 |
-0.0942 |
| O4 |
0.0000 |
-1.1435 |
0.0472 |
|
0.0472 |
-1.1396 |
0.0942 |
| C5 |
0.1997 |
0.7447 |
-1.2866 |
|
-1.2866 |
0.7586 |
0.1377 |
| C6 |
-0.1997 |
-0.7447 |
-1.2866 |
|
-1.2866 |
-0.7586 |
-0.1377 |
| H7 |
-0.4273 |
1.3591 |
-1.9512 |
|
-1.9512 |
1.3193 |
-0.5378 |
| H8 |
1.2616 |
0.8869 |
-1.5636 |
|
-1.5636 |
0.9879 |
1.1842 |
| H9 |
0.4273 |
-1.3591 |
-1.9512 |
|
-1.9512 |
-1.3193 |
0.5378 |
| H10 |
-1.2616 |
-0.8869 |
-1.5636 |
|
-1.5636 |
-0.9879 |
-1.1842 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1986 |
1.4064 |
1.4064 |
2.2865 |
2.2865 |
3.1569 |
2.8777 |
3.1569 |
2.8777 |
| O2 |
1.1986 |
| 2.3189 |
2.3189 |
3.4387 |
3.4387 |
4.2610 |
3.9423 |
4.2610 |
3.9423 |
| O3 |
1.4064 |
2.3189 |
| 2.2871 |
1.4064 |
2.3204 |
2.0549 |
2.0621 |
3.2310 |
2.8826 |
| O4 |
1.4064 |
2.3189 |
2.2871 |
| 2.3204 |
1.4064 |
3.2310 |
2.8826 |
2.0549 |
2.0621 |
| C5 |
2.2865 |
3.4387 |
1.4064 |
2.3204 |
|
1.5421 |
1.1010 |
1.1066 |
2.2180 |
2.2078 |
| C6 |
2.2865 |
3.4387 |
2.3204 |
1.4064 |
1.5421 |
| 2.2180 |
2.2078 |
1.1010 |
1.1066 |
| H7 |
3.1569 |
4.2610 |
2.0549 |
3.2310 |
1.1010 |
2.2180 |
| 1.7960 |
2.8494 |
2.4271 |
| H8 |
2.8777 |
3.9423 |
2.0621 |
2.8826 |
1.1066 |
2.2078 |
1.7960 |
| 2.4271 |
3.0844 |
| H9 |
3.1569 |
4.2610 |
3.2310 |
2.0549 |
2.2180 |
1.1010 |
2.8494 |
2.4271 |
| 1.7960 |
| H10 |
2.8777 |
3.9423 |
2.8826 |
2.0621 |
2.2078 |
1.1066 |
2.4271 |
3.0844 |
1.7960 |
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Maximum atom distance is 4.2610Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
108.756 |
|
C1 |
O4 |
C6 |
108.756 |
|
O2 |
C1 |
O3 |
125.602 |
|
O2 |
C1 |
O4 |
125.602 |
|
O3 |
C1 |
O4 |
108.797 |
|
O3 |
C5 |
C6 |
103.716 |
|
O4 |
C6 |
C5 |
103.716 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.475 |
|
O3 |
C5 |
H8 |
109.708 |
|
O4 |
C6 |
H9 |
109.475 |
|
O4 |
C6 |
H10 |
109.708 |
|
C5 |
C6 |
H9 |
113.046 |
|
C5 |
C6 |
H10 |
111.880 |
|
C6 |
C5 |
H7 |
113.046 |
|
C6 |
C5 |
H8 |
111.880 |
|
H7 |
C5 |
H8 |
108.882 |
|
H9 |
C6 |
H10 |
108.882 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.