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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/SDD
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8897 |
|
0.8897 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0759 |
|
2.0759 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1277 |
0.0490 |
|
0.0490 |
1.1263 |
-0.0567 |
| O4 |
0.0000 |
-1.1277 |
0.0490 |
|
0.0490 |
-1.1263 |
0.0567 |
| C5 |
0.1194 |
0.7676 |
-1.3055 |
|
-1.3055 |
0.7726 |
0.0806 |
| C6 |
-0.1194 |
-0.7676 |
-1.3055 |
|
-1.3055 |
-0.7726 |
-0.0806 |
| H7 |
-0.6181 |
1.3034 |
-1.8765 |
|
-1.8765 |
1.2707 |
-0.6828 |
| H8 |
1.1055 |
1.0278 |
-1.6551 |
|
-1.6551 |
1.0820 |
1.0525 |
| H9 |
0.6181 |
-1.3034 |
-1.8765 |
|
-1.8765 |
-1.2707 |
0.6828 |
| H10 |
-1.1055 |
-1.0278 |
-1.6551 |
|
-1.6551 |
-1.0820 |
-1.0525 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1862 |
1.4066 |
1.4066 |
2.3286 |
2.3286 |
3.1198 |
2.9588 |
3.1198 |
2.9588 |
| O2 |
1.1862 |
| 2.3195 |
2.3195 |
3.4695 |
3.4695 |
4.2074 |
4.0248 |
4.2074 |
4.0248 |
| O3 |
1.4066 |
2.3195 |
| 2.2555 |
1.4066 |
2.3326 |
2.0299 |
2.0338 |
3.1623 |
2.9618 |
| O4 |
1.4066 |
2.3195 |
2.2555 |
| 2.3326 |
1.4066 |
3.1623 |
2.9618 |
2.0299 |
2.0338 |
| C5 |
2.3286 |
3.4695 |
1.4066 |
2.3326 |
|
1.5537 |
1.0756 |
1.0781 |
2.2054 |
2.2013 |
| C6 |
2.3286 |
3.4695 |
2.3326 |
1.4066 |
1.5537 |
| 2.2054 |
2.2013 |
1.0756 |
1.0781 |
| H7 |
3.1198 |
4.2074 |
2.0299 |
3.1623 |
1.0756 |
2.2054 |
| 1.7595 |
2.8851 |
2.3919 |
| H8 |
2.9588 |
4.0248 |
2.0338 |
2.9618 |
1.0781 |
2.2013 |
1.7595 |
| 2.3919 |
3.0189 |
| H9 |
3.1198 |
4.2074 |
3.1623 |
2.0299 |
2.2054 |
1.0756 |
2.8851 |
2.3919 |
| 1.7595 |
| H10 |
2.9588 |
4.0248 |
2.9618 |
2.0338 |
2.2013 |
1.0781 |
2.3919 |
3.0189 |
1.7595 |
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Maximum atom distance is 4.2074Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
111.733 |
|
C1 |
O4 |
C6 |
111.733 |
|
O2 |
C1 |
O3 |
126.705 |
|
O2 |
C1 |
O4 |
126.705 |
|
O3 |
C1 |
O4 |
106.590 |
|
O3 |
C5 |
C6 |
103.883 |
|
O4 |
C6 |
C5 |
103.883 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
108.992 |
|
O3 |
C5 |
H8 |
109.154 |
|
O4 |
C6 |
H9 |
108.992 |
|
O4 |
C6 |
H10 |
109.154 |
|
C5 |
C6 |
H9 |
112.761 |
|
C5 |
C6 |
H10 |
112.270 |
|
C6 |
C5 |
H7 |
112.761 |
|
C6 |
C5 |
H8 |
112.270 |
|
H7 |
C5 |
H8 |
109.558 |
|
H9 |
C6 |
H10 |
109.558 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.