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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
HF/CEP-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 |
0.8882 |
|
0.8882 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0840 |
|
2.0840 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1366 |
0.0482 |
|
0.0482 |
1.1346 |
-0.0674 |
| O4 |
0.0000 |
-1.1366 |
0.0482 |
|
0.0482 |
-1.1346 |
0.0674 |
| C5 |
0.1422 |
0.7671 |
-1.3086 |
|
-1.3086 |
0.7742 |
0.0965 |
| C6 |
-0.1422 |
-0.7671 |
-1.3086 |
|
-1.3086 |
-0.7742 |
-0.0965 |
| H7 |
-0.5690 |
1.3273 |
-1.8991 |
|
-1.8991 |
1.2912 |
-0.6467 |
| H8 |
1.1493 |
0.9985 |
-1.6354 |
|
-1.6354 |
1.0649 |
1.0881 |
| H9 |
0.5690 |
-1.3273 |
-1.8991 |
|
-1.8991 |
-1.2912 |
0.6467 |
| H10 |
-1.1493 |
-0.9985 |
-1.6354 |
|
-1.6354 |
-1.0649 |
-1.0881 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1958 |
1.4134 |
1.4134 |
2.3312 |
2.3312 |
3.1392 |
2.9473 |
3.1392 |
2.9473 |
| O2 |
1.1958 |
| 2.3316 |
2.3316 |
3.4811 |
3.4811 |
4.2368 |
4.0189 |
4.2368 |
4.0189 |
| O3 |
1.4134 |
2.3316 |
| 2.2733 |
1.4134 |
2.3421 |
2.0376 |
2.0431 |
3.1916 |
2.9520 |
| O4 |
1.4134 |
2.3316 |
2.2733 |
| 2.3421 |
1.4134 |
3.1916 |
2.9520 |
2.0376 |
2.0431 |
| C5 |
2.3312 |
3.4811 |
1.4134 |
2.3421 |
|
1.5604 |
1.0809 |
1.0838 |
2.2175 |
2.2119 |
| C6 |
2.3312 |
3.4811 |
2.3421 |
1.4134 |
1.5604 |
| 2.2175 |
2.2119 |
1.0809 |
1.0838 |
| H7 |
3.1392 |
4.2368 |
2.0376 |
3.1916 |
1.0809 |
2.2175 |
| 1.7692 |
2.8882 |
2.4116 |
| H8 |
2.9473 |
4.0189 |
2.0431 |
2.9520 |
1.0838 |
2.2119 |
1.7692 |
| 2.4116 |
3.0450 |
| H9 |
3.1392 |
4.2368 |
3.1916 |
2.0376 |
2.2175 |
1.0809 |
2.8882 |
2.4116 |
| 1.7692 |
| H10 |
2.9473 |
4.0189 |
2.9520 |
2.0431 |
2.2119 |
1.0838 |
2.4116 |
3.0450 |
1.7692 |
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Maximum atom distance is 4.2368Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
111.117 |
|
C1 |
O4 |
C6 |
111.117 |
|
O2 |
C1 |
O3 |
126.465 |
|
O2 |
C1 |
O4 |
126.465 |
|
O3 |
C1 |
O4 |
107.069 |
|
O3 |
C5 |
C6 |
103.812 |
|
O4 |
C6 |
C5 |
103.812 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
108.827 |
|
O3 |
C5 |
H8 |
109.095 |
|
O4 |
C6 |
H9 |
108.827 |
|
O4 |
C6 |
H10 |
109.095 |
|
C5 |
C6 |
H9 |
112.931 |
|
C5 |
C6 |
H10 |
112.294 |
|
C6 |
C5 |
H7 |
112.931 |
|
C6 |
C5 |
H8 |
112.294 |
|
H7 |
C5 |
H8 |
109.636 |
|
H9 |
C6 |
H10 |
109.636 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.