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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
B3PW91/6-31+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 |
0.8610 |
|
0.8583 |
0.0672 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0488 |
|
2.0426 |
0.1598 |
0.0000 |
| O3 |
0.0000 |
1.1297 |
0.0468 |
|
-0.0414 |
1.1300 |
0.0000 |
| O4 |
0.0000 |
-1.1297 |
0.0468 |
|
0.1348 |
-1.1226 |
0.0000 |
| C5 |
0.1893 |
0.7443 |
-1.2778 |
|
-1.3320 |
0.6424 |
0.1893 |
| C6 |
-0.1893 |
-0.7443 |
-1.2778 |
|
-1.2159 |
-0.8418 |
-0.1893 |
| H7 |
-0.4495 |
1.3484 |
-1.9262 |
|
-2.0256 |
1.1941 |
-0.4495 |
| H8 |
1.2381 |
0.9022 |
-1.5599 |
|
-1.6255 |
0.7777 |
1.2381 |
| H9 |
0.4495 |
-1.3484 |
-1.9262 |
|
-1.8152 |
-1.4946 |
0.4495 |
| H10 |
-1.2381 |
-0.9022 |
-1.5599 |
|
-1.4847 |
-1.0211 |
-1.2381 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1879 |
1.3925 |
1.3925 |
2.2725 |
2.2725 |
3.1287 |
2.8648 |
3.1287 |
2.8648 |
| O2 |
1.1879 |
| 2.2988 |
2.2988 |
3.4142 |
3.4142 |
4.2215 |
3.9204 |
4.2215 |
3.9204 |
| O3 |
1.3925 |
2.2988 |
| 2.2595 |
1.3925 |
2.3028 |
2.0354 |
2.0411 |
3.1994 |
2.8711 |
| O4 |
1.3925 |
2.2988 |
2.2595 |
| 2.3028 |
1.3925 |
3.1994 |
2.8711 |
2.0354 |
2.0411 |
| C5 |
2.2725 |
3.4142 |
1.3925 |
2.3028 |
|
1.5361 |
1.0924 |
1.0975 |
2.2063 |
2.1973 |
| C6 |
2.2725 |
3.4142 |
2.3028 |
1.3925 |
1.5361 |
| 2.2063 |
2.1973 |
1.0924 |
1.0975 |
| H7 |
3.1287 |
4.2215 |
2.0354 |
3.1994 |
1.0924 |
2.2063 |
| 1.7836 |
2.8428 |
2.4128 |
| H8 |
2.8648 |
3.9204 |
2.0411 |
2.8711 |
1.0975 |
2.1973 |
1.7836 |
| 2.4128 |
3.0638 |
| H9 |
3.1287 |
4.2215 |
3.1994 |
2.0354 |
2.2063 |
1.0924 |
2.8428 |
2.4128 |
| 1.7836 |
| H10 |
2.8648 |
3.9204 |
2.8711 |
2.0411 |
2.1973 |
1.0975 |
2.4128 |
3.0638 |
1.7836 |
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Maximum atom distance is 4.2215Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.366 |
|
C1 |
O4 |
C6 |
109.366 |
|
O2 |
C1 |
O3 |
125.777 |
|
O2 |
C1 |
O4 |
125.777 |
|
O3 |
C1 |
O4 |
108.445 |
|
O3 |
C5 |
C6 |
103.576 |
|
O4 |
C6 |
C5 |
103.576 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.396 |
|
O3 |
C5 |
H8 |
109.547 |
|
O4 |
C6 |
H9 |
109.396 |
|
O4 |
C6 |
H10 |
109.547 |
|
C5 |
C6 |
H9 |
113.067 |
|
C5 |
C6 |
H10 |
112.020 |
|
C6 |
C5 |
H7 |
113.067 |
|
C6 |
C5 |
H8 |
112.020 |
|
H7 |
C5 |
H8 |
109.070 |
|
H9 |
C6 |
H10 |
109.070 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.