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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/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8553 |
|
0.8522 |
0.0720 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0492 |
|
2.0419 |
0.1725 |
0.0000 |
| O3 |
0.0000 |
1.1264 |
0.0708 |
|
-0.0243 |
1.1283 |
0.0000 |
| O4 |
0.0000 |
-1.1264 |
0.0708 |
|
0.1653 |
-1.1164 |
0.0000 |
| C5 |
0.2055 |
0.7372 |
-1.3050 |
|
-1.3624 |
0.6247 |
0.2055 |
| C6 |
-0.2055 |
-0.7372 |
-1.3050 |
|
-1.2383 |
-0.8444 |
-0.2055 |
| H7 |
-0.4158 |
1.3684 |
-1.9434 |
|
-2.0517 |
1.2000 |
-0.4158 |
| H8 |
1.2639 |
0.8763 |
-1.5554 |
|
-1.6236 |
0.7423 |
1.2639 |
| H9 |
0.4158 |
-1.3684 |
-1.9434 |
|
-1.8213 |
-1.5272 |
0.4158 |
| H10 |
-1.2639 |
-0.8763 |
-1.5554 |
|
-1.4761 |
-1.0041 |
-1.2639 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1939 |
1.3726 |
1.3726 |
2.2918 |
2.2918 |
3.1429 |
2.8594 |
3.1429 |
2.8594 |
| O2 |
1.1939 |
| 2.2766 |
2.2766 |
3.4404 |
3.4404 |
4.2410 |
3.9190 |
4.2410 |
3.9190 |
| O3 |
1.3726 |
2.2766 |
| 2.2527 |
1.4445 |
2.3255 |
2.0708 |
2.0747 |
3.2332 |
2.8727 |
| O4 |
1.3726 |
2.2766 |
2.2527 |
| 2.3255 |
1.4445 |
3.2332 |
2.8727 |
2.0708 |
2.0747 |
| C5 |
2.2918 |
3.4404 |
1.4445 |
2.3255 |
|
1.5306 |
1.0919 |
1.0965 |
2.2103 |
2.1966 |
| C6 |
2.2918 |
3.4404 |
2.3255 |
1.4445 |
1.5306 |
| 2.2103 |
2.1966 |
1.0919 |
1.0965 |
| H7 |
3.1429 |
4.2410 |
2.0708 |
3.2332 |
1.0919 |
2.2103 |
| 1.7928 |
2.8605 |
2.4308 |
| H8 |
2.8594 |
3.9190 |
2.0747 |
2.8727 |
1.0965 |
2.1966 |
1.7928 |
| 2.4308 |
3.0759 |
| H9 |
3.1429 |
4.2410 |
3.2332 |
2.0708 |
2.2103 |
1.0919 |
2.8605 |
2.4308 |
| 1.7928 |
| H10 |
2.8594 |
3.9190 |
2.8727 |
2.0747 |
2.1966 |
1.0965 |
2.4308 |
3.0759 |
1.7928 |
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Maximum atom distance is 4.2410Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
108.859 |
|
C1 |
O4 |
C6 |
108.859 |
|
O2 |
C1 |
O3 |
124.856 |
|
O2 |
C1 |
O4 |
124.856 |
|
O3 |
C1 |
O4 |
110.288 |
|
O3 |
C5 |
C6 |
102.787 |
|
O4 |
C6 |
C5 |
102.787 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
108.670 |
|
O3 |
C5 |
H8 |
108.701 |
|
O4 |
C6 |
H9 |
108.670 |
|
O4 |
C6 |
H10 |
108.701 |
|
C5 |
C6 |
H9 |
113.835 |
|
C5 |
C6 |
H10 |
112.424 |
|
C6 |
C5 |
H7 |
113.835 |
|
C6 |
C5 |
H8 |
112.424 |
|
H7 |
C5 |
H8 |
110.027 |
|
H9 |
C6 |
H10 |
110.027 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.