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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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Geometry for C2H4CO3 (Ethylene carbonate)
1A C2
1910171554
InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2 INChIKey=KMTRUDSVKNLOMY-UHFFFAOYSA-N
B1B95/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 |
0.8547 |
|
0.8516 |
0.0731 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0361 |
|
2.0287 |
0.1742 |
0.0000 |
| O3 |
0.0000 |
1.1250 |
0.0474 |
|
0.1435 |
-1.1169 |
-0.0000 |
| O4 |
0.0000 |
-1.1250 |
0.0474 |
|
-0.0490 |
1.1250 |
0.0000 |
| C5 |
0.1929 |
0.7384 |
-1.2682 |
|
-1.2004 |
-0.8442 |
0.1929 |
| C6 |
-0.1929 |
-0.7384 |
-1.2682 |
|
-1.3267 |
0.6272 |
-0.1929 |
| H7 |
-0.4370 |
1.3458 |
-1.9277 |
|
-1.8055 |
-1.5058 |
-0.4370 |
| H8 |
1.2470 |
0.8874 |
-1.5505 |
|
-1.4689 |
-1.0168 |
1.2470 |
| H9 |
0.4370 |
-1.3458 |
-1.9277 |
|
-2.0358 |
1.1759 |
0.4370 |
| H10 |
-1.2470 |
-0.8874 |
-1.5505 |
|
-1.6208 |
0.7515 |
-1.2470 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1814 |
1.3847 |
1.3847 |
2.2559 |
2.2559 |
3.1215 |
2.8509 |
3.1215 |
2.8509 |
| O2 |
1.1814 |
| 2.2849 |
2.2849 |
3.3913 |
3.3913 |
4.2088 |
3.8995 |
4.2088 |
3.8995 |
| O3 |
1.3847 |
2.2849 |
| 2.2501 |
1.3847 |
2.2892 |
2.0349 |
2.0407 |
3.1933 |
2.8562 |
| O4 |
1.3847 |
2.2849 |
2.2501 |
| 2.2892 |
1.3847 |
3.1933 |
2.8562 |
2.0349 |
2.0407 |
| C5 |
2.2559 |
3.3913 |
1.3847 |
2.2892 |
|
1.5264 |
1.0957 |
1.1013 |
2.1996 |
2.1900 |
| C6 |
2.2559 |
3.3913 |
2.2892 |
1.3847 |
1.5264 |
| 2.1996 |
2.1900 |
1.0957 |
1.1013 |
| H7 |
3.1215 |
4.2088 |
2.0349 |
3.1933 |
1.0957 |
2.1996 |
| 1.7855 |
2.8299 |
2.4053 |
| H8 |
2.8509 |
3.8995 |
2.0407 |
2.8562 |
1.1013 |
2.1900 |
1.7855 |
| 2.4053 |
3.0610 |
| H9 |
3.1215 |
4.2088 |
3.1933 |
2.0349 |
2.1996 |
1.0957 |
2.8299 |
2.4053 |
| 1.7855 |
| H10 |
2.8509 |
3.8995 |
2.8562 |
2.0407 |
2.1900 |
1.1013 |
2.4053 |
3.0610 |
1.7855 |
|
Maximum atom distance is 4.2088Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.090 |
|
C1 |
O4 |
C6 |
109.090 |
|
O2 |
C1 |
O3 |
125.663 |
|
O2 |
C1 |
O4 |
125.663 |
|
O3 |
C1 |
O4 |
108.674 |
|
O3 |
C5 |
C6 |
103.588 |
|
O4 |
C6 |
C5 |
103.588 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.695 |
|
O3 |
C5 |
H8 |
109.820 |
|
O4 |
C6 |
H9 |
109.695 |
|
O4 |
C6 |
H10 |
109.820 |
|
C5 |
C6 |
H9 |
113.019 |
|
C5 |
C6 |
H10 |
111.888 |
|
C6 |
C5 |
H7 |
113.019 |
|
C6 |
C5 |
H8 |
111.888 |
|
H7 |
C5 |
H8 |
108.716 |
|
H9 |
C6 |
H10 |
108.716 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.