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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
HF/Def2TZVPP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8391 |
|
0.8374 |
0.0532 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.9968 |
|
1.9928 |
0.1267 |
0.0000 |
| O3 |
0.0000 |
1.0926 |
0.0677 |
|
-0.0018 |
1.0947 |
0.0000 |
| O4 |
0.0000 |
-1.0926 |
0.0677 |
|
0.1368 |
-1.0862 |
0.0000 |
| C5 |
0.2278 |
0.7213 |
-1.2707 |
|
-1.3139 |
0.6393 |
0.2278 |
| C6 |
-0.2278 |
-0.7213 |
-1.2707 |
|
-1.2224 |
-0.8005 |
-0.2278 |
| H7 |
-0.3410 |
1.3591 |
-1.9276 |
|
-2.0099 |
1.2341 |
-0.3410 |
| H8 |
1.2828 |
0.8138 |
-1.4944 |
|
-1.5430 |
0.7173 |
1.2828 |
| H9 |
0.3410 |
-1.3591 |
-1.9276 |
|
-1.8375 |
-1.4786 |
0.3410 |
| H10 |
-1.2828 |
-0.8138 |
-1.4944 |
|
-1.4398 |
-0.9069 |
-1.2828 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1577 |
1.3375 |
1.3375 |
2.2413 |
2.2413 |
3.1012 |
2.7844 |
3.1012 |
2.7844 |
| O2 |
1.1577 |
| 2.2171 |
2.2171 |
3.3539 |
3.3539 |
4.1670 |
3.8075 |
4.1670 |
3.8075 |
| O3 |
1.3375 |
2.2171 |
| 2.1853 |
1.4074 |
2.2657 |
2.0416 |
2.0405 |
3.1793 |
2.7785 |
| O4 |
1.3375 |
2.2171 |
2.1853 |
| 2.2657 |
1.4074 |
3.1793 |
2.7785 |
2.0416 |
2.0405 |
| C5 |
2.2413 |
3.3539 |
1.4074 |
2.2657 |
|
1.5129 |
1.0779 |
1.0824 |
2.1846 |
2.1653 |
| C6 |
2.2413 |
3.3539 |
2.2657 |
1.4074 |
1.5129 |
| 2.1846 |
2.1653 |
1.0779 |
1.0824 |
| H7 |
3.1012 |
4.1670 |
2.0416 |
3.1793 |
1.0779 |
2.1846 |
| 1.7668 |
2.8024 |
2.4074 |
| H8 |
2.7844 |
3.8075 |
2.0405 |
2.7785 |
1.0824 |
2.1653 |
1.7668 |
| 2.4074 |
3.0382 |
| H9 |
3.1012 |
4.1670 |
3.1793 |
2.0416 |
2.1846 |
1.0779 |
2.8024 |
2.4074 |
| 1.7668 |
| H10 |
2.7844 |
3.8075 |
2.7785 |
2.0405 |
2.1653 |
1.0824 |
2.4074 |
3.0382 |
1.7668 |
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Maximum atom distance is 4.1670Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.445 |
|
C1 |
O4 |
C6 |
109.445 |
|
O2 |
C1 |
O3 |
125.223 |
|
O2 |
C1 |
O4 |
125.223 |
|
O3 |
C1 |
O4 |
109.554 |
|
O3 |
C5 |
C6 |
101.703 |
|
O4 |
C6 |
C5 |
101.703 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.754 |
|
O3 |
C5 |
H8 |
109.379 |
|
O4 |
C6 |
H9 |
109.754 |
|
O4 |
C6 |
H10 |
109.379 |
|
C5 |
C6 |
H9 |
113.910 |
|
C5 |
C6 |
H10 |
112.022 |
|
C6 |
C5 |
H7 |
113.910 |
|
C6 |
C5 |
H8 |
112.022 |
|
H7 |
C5 |
H8 |
109.744 |
|
H9 |
C6 |
H10 |
109.744 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.