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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
HSEh1PBE/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8585 |
|
0.8585 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0444 |
|
2.0444 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1267 |
0.0461 |
|
0.0461 |
1.1230 |
-0.0919 |
| O4 |
0.0000 |
-1.1267 |
0.0461 |
|
0.0461 |
-1.1230 |
0.0919 |
| C5 |
0.1941 |
0.7413 |
-1.2742 |
|
-1.2742 |
0.7546 |
0.1330 |
| C6 |
-0.1941 |
-0.7413 |
-1.2742 |
|
-1.2742 |
-0.7546 |
-0.1330 |
| H7 |
-0.4357 |
1.3493 |
-1.9271 |
|
-1.9271 |
1.3092 |
-0.5443 |
| H8 |
1.2457 |
0.8902 |
-1.5500 |
|
-1.5500 |
0.9889 |
1.1689 |
| H9 |
0.4357 |
-1.3493 |
-1.9271 |
|
-1.9271 |
-1.3092 |
0.5443 |
| H10 |
-1.2457 |
-0.8902 |
-1.5500 |
|
-1.5500 |
-0.9889 |
-1.1689 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1858 |
1.3890 |
1.3890 |
2.2662 |
2.2662 |
3.1257 |
2.8540 |
3.1257 |
2.8540 |
| O2 |
1.1858 |
| 2.2940 |
2.2940 |
3.4058 |
3.4058 |
4.2170 |
3.9069 |
4.2170 |
3.9069 |
| O3 |
1.3890 |
2.2940 |
| 2.2534 |
1.3890 |
2.2957 |
2.0330 |
2.0385 |
3.1959 |
2.8579 |
| O4 |
1.3890 |
2.2940 |
2.2534 |
| 2.2957 |
1.3890 |
3.1959 |
2.8579 |
2.0330 |
2.0385 |
| C5 |
2.2662 |
3.4058 |
1.3890 |
2.2957 |
|
1.5325 |
1.0921 |
1.0973 |
2.2034 |
2.1934 |
| C6 |
2.2662 |
3.4058 |
2.2957 |
1.3890 |
1.5325 |
| 2.2034 |
2.1934 |
1.0921 |
1.0973 |
| H7 |
3.1257 |
4.2170 |
2.0330 |
3.1959 |
1.0921 |
2.2034 |
| 1.7832 |
2.8357 |
2.4111 |
| H8 |
2.8540 |
3.9069 |
2.0385 |
2.8579 |
1.0973 |
2.1934 |
1.7832 |
| 2.4111 |
3.0622 |
| H9 |
3.1257 |
4.2170 |
3.1959 |
2.0330 |
2.2034 |
1.0921 |
2.8357 |
2.4111 |
| 1.7832 |
| H10 |
2.8540 |
3.9069 |
2.8579 |
2.0385 |
2.1934 |
1.0973 |
2.4111 |
3.0622 |
1.7832 |
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Maximum atom distance is 4.2170Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.320 |
|
C1 |
O4 |
C6 |
109.320 |
|
O2 |
C1 |
O3 |
125.793 |
|
O2 |
C1 |
O4 |
125.793 |
|
O3 |
C1 |
O4 |
108.415 |
|
O3 |
C5 |
C6 |
103.475 |
|
O4 |
C6 |
C5 |
103.475 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.464 |
|
O3 |
C5 |
H8 |
109.585 |
|
O4 |
C6 |
H9 |
109.464 |
|
O4 |
C6 |
H10 |
109.585 |
|
C5 |
C6 |
H9 |
113.108 |
|
C5 |
C6 |
H10 |
111.968 |
|
C6 |
C5 |
H7 |
113.108 |
|
C6 |
C5 |
H8 |
111.968 |
|
H7 |
C5 |
H8 |
109.074 |
|
H9 |
C6 |
H10 |
109.074 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.