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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
wB97X-D/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8513 |
|
0.8474 |
0.0817 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0366 |
|
2.0272 |
0.1955 |
0.0000 |
| O3 |
0.0000 |
1.1146 |
0.0610 |
|
-0.0463 |
1.1153 |
0.0000 |
| O4 |
0.0000 |
-1.1146 |
0.0610 |
|
0.1678 |
-1.1036 |
0.0000 |
| C5 |
0.2268 |
0.7278 |
-1.2869 |
|
-1.3509 |
0.6009 |
0.2268 |
| C6 |
-0.2268 |
-0.7278 |
-1.2869 |
|
-1.2111 |
-0.8480 |
-0.2268 |
| H7 |
-0.3554 |
1.3687 |
-1.9497 |
|
-2.0721 |
1.1751 |
-0.3554 |
| H8 |
1.2938 |
0.8259 |
-1.5169 |
|
-1.5892 |
0.6764 |
1.2938 |
| H9 |
0.3554 |
-1.3687 |
-1.9497 |
|
-1.8093 |
-1.5496 |
0.3554 |
| H10 |
-1.2938 |
-0.8259 |
-1.5169 |
|
-1.4306 |
-0.9677 |
-1.2938 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1852 |
1.3664 |
1.3664 |
2.2701 |
2.2701 |
3.1377 |
2.8221 |
3.1377 |
2.8221 |
| O2 |
1.1852 |
| 2.2683 |
2.2683 |
3.4098 |
3.4098 |
4.2297 |
3.8708 |
4.2297 |
3.8708 |
| O3 |
1.3664 |
2.2683 |
| 2.2293 |
1.4206 |
2.2941 |
2.0576 |
2.0608 |
3.2150 |
2.8159 |
| O4 |
1.3664 |
2.2683 |
2.2293 |
| 2.2941 |
1.4206 |
3.2150 |
2.8159 |
2.0576 |
2.0608 |
| C5 |
2.2701 |
3.4098 |
1.4206 |
2.2941 |
|
1.5247 |
1.0904 |
1.0958 |
2.2025 |
2.1861 |
| C6 |
2.2701 |
3.4098 |
2.2941 |
1.4206 |
1.5247 |
| 2.2025 |
2.1861 |
1.0904 |
1.0958 |
| H7 |
3.1377 |
4.2297 |
2.0576 |
3.2150 |
1.0904 |
2.2025 |
| 1.7893 |
2.8281 |
2.4257 |
| H8 |
2.8221 |
3.8708 |
2.0608 |
2.8159 |
1.0958 |
2.1861 |
1.7893 |
| 2.4257 |
3.0698 |
| H9 |
3.1377 |
4.2297 |
3.2150 |
2.0576 |
2.2025 |
1.0904 |
2.8281 |
2.4257 |
| 1.7893 |
| H10 |
2.8221 |
3.8708 |
2.8159 |
2.0608 |
2.1861 |
1.0958 |
2.4257 |
3.0698 |
1.7893 |
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Maximum atom distance is 4.2297Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.067 |
|
C1 |
O4 |
C6 |
109.067 |
|
O2 |
C1 |
O3 |
125.338 |
|
O2 |
C1 |
O4 |
125.338 |
|
O3 |
C1 |
O4 |
109.325 |
|
O3 |
C5 |
C6 |
102.266 |
|
O4 |
C6 |
C5 |
102.266 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.357 |
|
O3 |
C5 |
H8 |
109.281 |
|
O4 |
C6 |
H9 |
109.357 |
|
O4 |
C6 |
H10 |
109.281 |
|
C5 |
C6 |
H9 |
113.718 |
|
C5 |
C6 |
H10 |
112.034 |
|
C6 |
C5 |
H7 |
113.718 |
|
C6 |
C5 |
H8 |
112.034 |
|
H7 |
C5 |
H8 |
109.860 |
|
H9 |
C6 |
H10 |
109.860 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.