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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
B97D3/6-311+G(3df,2p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8545 |
|
0.8545 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0471 |
|
2.0471 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1222 |
0.0731 |
|
0.0731 |
1.1190 |
-0.0848 |
| O4 |
0.0000 |
-1.1222 |
0.0731 |
|
0.0731 |
-1.1190 |
0.0848 |
| C5 |
0.1792 |
0.7453 |
-1.3050 |
|
-1.3050 |
0.7567 |
0.1224 |
| C6 |
-0.1792 |
-0.7453 |
-1.3050 |
|
-1.3050 |
-0.7567 |
-0.1224 |
| H7 |
-0.4828 |
1.3553 |
-1.9222 |
|
-1.9222 |
1.3150 |
-0.5838 |
| H8 |
1.2224 |
0.9295 |
-1.5840 |
|
-1.5840 |
1.0192 |
1.1487 |
| H9 |
0.4828 |
-1.3553 |
-1.9222 |
|
-1.9222 |
-1.3150 |
0.5838 |
| H10 |
-1.2224 |
-0.9295 |
-1.5840 |
|
-1.5840 |
-1.0192 |
-1.1487 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1926 |
1.3674 |
1.3674 |
2.2915 |
2.2915 |
3.1273 |
2.8817 |
3.1273 |
2.8817 |
| O2 |
1.1926 |
| 2.2706 |
2.2706 |
3.4386 |
3.4386 |
4.2220 |
3.9424 |
4.2220 |
3.9424 |
| O3 |
1.3674 |
2.2706 |
| 2.2443 |
1.4399 |
2.3279 |
2.0661 |
2.0682 |
3.2175 |
2.9068 |
| O4 |
1.3674 |
2.2706 |
2.2443 |
| 2.3279 |
1.4399 |
3.2175 |
2.9068 |
2.0661 |
2.0682 |
| C5 |
2.2915 |
3.4386 |
1.4399 |
2.3279 |
|
1.5332 |
1.0914 |
1.0955 |
2.2104 |
2.2016 |
| C6 |
2.2915 |
3.4386 |
2.3279 |
1.4399 |
1.5332 |
| 2.2104 |
2.2016 |
1.0914 |
1.0955 |
| H7 |
3.1273 |
4.2220 |
2.0661 |
3.2175 |
1.0914 |
2.2104 |
| 1.7898 |
2.8774 |
2.4252 |
| H8 |
2.8817 |
3.9424 |
2.0682 |
2.9068 |
1.0955 |
2.2016 |
1.7898 |
| 2.4252 |
3.0713 |
| H9 |
3.1273 |
4.2220 |
3.2175 |
2.0661 |
2.2104 |
1.0914 |
2.8774 |
2.4252 |
| 1.7898 |
| H10 |
2.8817 |
3.9424 |
2.9068 |
2.0682 |
2.2016 |
1.0955 |
2.4252 |
3.0713 |
1.7898 |
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Maximum atom distance is 4.2220Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
108.994 |
|
C1 |
O4 |
C6 |
108.994 |
|
O2 |
C1 |
O3 |
125.428 |
|
O2 |
C1 |
O4 |
125.428 |
|
O3 |
C1 |
O4 |
109.143 |
|
O3 |
C5 |
C6 |
102.640 |
|
O4 |
C6 |
C5 |
102.640 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.551 |
|
O3 |
C5 |
H8 |
109.275 |
|
O4 |
C6 |
H9 |
109.551 |
|
O4 |
C6 |
H10 |
109.275 |
|
C5 |
C6 |
H9 |
113.677 |
|
C5 |
C6 |
H10 |
111.795 |
|
C6 |
C5 |
H7 |
113.677 |
|
C6 |
C5 |
H8 |
111.795 |
|
H7 |
C5 |
H8 |
109.632 |
|
H9 |
C6 |
H10 |
109.632 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.