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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
B97D3/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8590 |
|
0.8590 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0528 |
|
2.0528 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1244 |
0.0810 |
|
0.0810 |
1.1244 |
0.0000 |
| O4 |
0.0000 |
-1.1244 |
0.0810 |
|
0.0810 |
-1.1244 |
0.0000 |
| C5 |
0.0000 |
0.7721 |
-1.3129 |
|
-1.3129 |
0.7721 |
0.0000 |
| C6 |
0.0000 |
-0.7721 |
-1.3129 |
|
-1.3129 |
-0.7721 |
0.0000 |
| H7 |
-0.8926 |
1.1973 |
-1.7795 |
|
-1.7795 |
1.1973 |
-0.8926 |
| H8 |
0.8926 |
1.1973 |
-1.7795 |
|
-1.7795 |
1.1973 |
0.8926 |
| H9 |
0.8926 |
-1.1973 |
-1.7795 |
|
-1.7795 |
-1.1973 |
0.8926 |
| H10 |
-0.8926 |
-1.1973 |
-1.7795 |
|
-1.7795 |
-1.1973 |
-0.8926 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1938 |
1.3673 |
1.3673 |
2.3050 |
2.3050 |
3.0318 |
3.0318 |
3.0318 |
3.0318 |
| O2 |
1.1938 |
| 2.2699 |
2.2699 |
3.4531 |
3.4531 |
4.1130 |
4.1130 |
4.1130 |
4.1130 |
| O3 |
1.3673 |
2.2699 |
| 2.2488 |
1.4378 |
2.3536 |
2.0648 |
2.0648 |
3.1062 |
3.1062 |
| O4 |
1.3673 |
2.2699 |
2.2488 |
| 2.3536 |
1.4378 |
3.1062 |
3.1062 |
2.0648 |
2.0648 |
| C5 |
2.3050 |
3.4531 |
1.4378 |
2.3536 |
|
1.5441 |
1.0933 |
1.0933 |
2.2120 |
2.2120 |
| C6 |
2.3050 |
3.4531 |
2.3536 |
1.4378 |
1.5441 |
| 2.2120 |
2.2120 |
1.0933 |
1.0933 |
| H7 |
3.0318 |
4.1130 |
2.0648 |
3.1062 |
1.0933 |
2.2120 |
| 1.7853 |
2.9869 |
2.3947 |
| H8 |
3.0318 |
4.1130 |
2.0648 |
3.1062 |
1.0933 |
2.2120 |
1.7853 |
| 2.3947 |
2.9869 |
| H9 |
3.0318 |
4.1130 |
3.1062 |
2.0648 |
2.2120 |
1.0933 |
2.9869 |
2.3947 |
| 1.7853 |
| H10 |
3.0318 |
4.1130 |
3.1062 |
2.0648 |
2.2120 |
1.0933 |
2.3947 |
2.9869 |
1.7853 |
|
Maximum atom distance is 4.1130Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
111.522 |
|
C1 |
O4 |
C6 |
111.522 |
|
O2 |
C1 |
O3 |
125.478 |
|
O2 |
C1 |
O4 |
125.478 |
|
O3 |
C1 |
O4 |
109.043 |
|
O3 |
C5 |
C6 |
103.957 |
|
O4 |
C6 |
C5 |
103.957 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
110.076 |
|
O3 |
C5 |
H8 |
110.076 |
|
O4 |
C6 |
H9 |
110.076 |
|
O4 |
C6 |
H10 |
110.076 |
|
C5 |
C6 |
H9 |
112.135 |
|
C5 |
C6 |
H10 |
112.135 |
|
C6 |
C5 |
H7 |
112.135 |
|
C6 |
C5 |
H8 |
112.135 |
|
H7 |
C5 |
H8 |
108.410 |
|
H9 |
C6 |
H10 |
108.410 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.