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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
B3LYPultrafine/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 |
0.8643 |
|
0.8618 |
0.0654 |
-0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0505 |
|
2.0447 |
0.1552 |
-0.0000 |
| O3 |
0.0000 |
1.1349 |
0.0500 |
|
0.1358 |
-1.1279 |
0.0000 |
| O4 |
0.0000 |
-1.1349 |
0.0500 |
|
-0.0360 |
1.1354 |
-0.0000 |
| C5 |
0.1778 |
0.7497 |
-1.2808 |
|
-1.2204 |
-0.8444 |
0.1778 |
| C6 |
-0.1778 |
-0.7497 |
-1.2808 |
|
-1.3338 |
0.6506 |
-0.1778 |
| H7 |
-0.4810 |
1.3463 |
-1.9281 |
|
-1.8207 |
-1.4883 |
-0.4810 |
| H8 |
1.2262 |
0.9247 |
-1.5825 |
|
-1.5080 |
-1.0418 |
1.2262 |
| H9 |
0.4810 |
-1.3463 |
-1.9281 |
|
-2.0245 |
1.1965 |
0.4810 |
| H10 |
-1.2262 |
-0.9247 |
-1.5825 |
|
-1.6479 |
0.8023 |
-1.2262 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1862 |
1.3968 |
1.3968 |
2.2793 |
2.2793 |
3.1371 |
2.8888 |
3.1371 |
2.8888 |
| O2 |
1.1862 |
| 2.3000 |
2.3000 |
3.4193 |
3.4193 |
4.2277 |
3.9443 |
4.2277 |
3.9443 |
| O3 |
1.3968 |
2.3000 |
| 2.2698 |
1.3968 |
2.3139 |
2.0467 |
2.0525 |
3.2094 |
2.9001 |
| O4 |
1.3968 |
2.3000 |
2.2698 |
| 2.3139 |
1.3968 |
3.2094 |
2.9001 |
2.0467 |
2.0525 |
| C5 |
2.2793 |
3.4193 |
1.3968 |
2.3139 |
|
1.5409 |
1.0996 |
1.1048 |
2.2145 |
2.2058 |
| C6 |
2.2793 |
3.4193 |
2.3139 |
1.3968 |
1.5409 |
| 2.2145 |
2.2058 |
1.0996 |
1.1048 |
| H7 |
3.1371 |
4.2277 |
2.0467 |
3.2094 |
1.0996 |
2.2145 |
| 1.7921 |
2.8592 |
2.4150 |
| H8 |
2.8888 |
3.9443 |
2.0525 |
2.9001 |
1.1048 |
2.2058 |
1.7921 |
| 2.4150 |
3.0715 |
| H9 |
3.1371 |
4.2277 |
3.2094 |
2.0467 |
2.2145 |
1.0996 |
2.8592 |
2.4150 |
| 1.7921 |
| H10 |
2.8888 |
3.9443 |
2.9001 |
2.0525 |
2.2058 |
1.1048 |
2.4150 |
3.0715 |
1.7921 |
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Maximum atom distance is 4.2277Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.350 |
|
C1 |
O4 |
C6 |
109.350 |
|
O2 |
C1 |
O3 |
125.659 |
|
O2 |
C1 |
O4 |
125.659 |
|
O3 |
C1 |
O4 |
108.681 |
|
O3 |
C5 |
C6 |
103.825 |
|
O4 |
C6 |
C5 |
103.825 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.570 |
|
O3 |
C5 |
H8 |
109.712 |
|
O4 |
C6 |
H9 |
109.570 |
|
O4 |
C6 |
H10 |
109.712 |
|
C5 |
C6 |
H9 |
112.933 |
|
C5 |
C6 |
H10 |
111.911 |
|
C6 |
C5 |
H7 |
112.933 |
|
C6 |
C5 |
H8 |
111.911 |
|
H7 |
C5 |
H8 |
108.771 |
|
H9 |
C6 |
H10 |
108.771 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.