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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
MP2/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8962 |
|
0.8962 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.1052 |
|
2.1052 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1757 |
0.0455 |
|
0.0455 |
1.1708 |
-0.1067 |
| O4 |
0.0000 |
-1.1757 |
0.0455 |
|
0.0455 |
-1.1708 |
0.1067 |
| C5 |
0.2319 |
0.7442 |
-1.3204 |
|
-1.3204 |
0.7622 |
0.1634 |
| C6 |
-0.2319 |
-0.7442 |
-1.3204 |
|
-1.3204 |
-0.7622 |
-0.1634 |
| H7 |
-0.3563 |
1.3689 |
-1.9917 |
|
-1.9917 |
1.3309 |
-0.4791 |
| H8 |
1.2965 |
0.8214 |
-1.5594 |
|
-1.5594 |
0.9357 |
1.2166 |
| H9 |
0.3563 |
-1.3689 |
-1.9917 |
|
-1.9917 |
-1.3309 |
0.4791 |
| H10 |
-1.2965 |
-0.8214 |
-1.5594 |
|
-1.5594 |
-0.9357 |
-1.2166 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2090 |
1.4511 |
1.4511 |
2.3496 |
2.3496 |
3.2157 |
2.8957 |
3.2157 |
2.8957 |
| O2 |
1.2090 |
| 2.3716 |
2.3716 |
3.5131 |
3.5131 |
4.3342 |
3.9730 |
4.3342 |
3.9730 |
| O3 |
1.4511 |
2.3716 |
| 2.3513 |
1.4511 |
2.3676 |
2.0772 |
2.0934 |
3.2791 |
2.8714 |
| O4 |
1.4511 |
2.3716 |
2.3513 |
| 2.3676 |
1.4511 |
3.2791 |
2.8714 |
2.0772 |
2.0934 |
| C5 |
2.3496 |
3.5131 |
1.4511 |
2.3676 |
|
1.5589 |
1.0895 |
1.0939 |
2.2207 |
2.2009 |
| C6 |
2.3496 |
3.5131 |
2.3676 |
1.4511 |
1.5589 |
| 2.2207 |
2.2009 |
1.0895 |
1.0939 |
| H7 |
3.2157 |
4.3342 |
2.0772 |
3.2791 |
1.0895 |
2.2207 |
| 1.7941 |
2.8291 |
2.4224 |
| H8 |
2.8957 |
3.9730 |
2.0934 |
2.8714 |
1.0939 |
2.2009 |
1.7941 |
| 2.4224 |
3.0696 |
| H9 |
3.2157 |
4.3342 |
3.2791 |
2.0772 |
2.2207 |
1.0895 |
2.8291 |
2.4224 |
| 1.7941 |
| H10 |
2.8957 |
3.9730 |
2.8714 |
2.0934 |
2.2009 |
1.0939 |
2.4224 |
3.0696 |
1.7941 |
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Maximum atom distance is 4.3342Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
108.111 |
|
C1 |
O4 |
C6 |
108.111 |
|
O2 |
C1 |
O3 |
125.886 |
|
O2 |
C1 |
O4 |
125.886 |
|
O3 |
C1 |
O4 |
108.228 |
|
O3 |
C5 |
C6 |
103.672 |
|
O4 |
C6 |
C5 |
103.672 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
108.859 |
|
O3 |
C5 |
H8 |
109.889 |
|
O4 |
C6 |
H9 |
108.859 |
|
O4 |
C6 |
H10 |
109.889 |
|
C5 |
C6 |
H9 |
112.762 |
|
C5 |
C6 |
H10 |
110.908 |
|
C6 |
C5 |
H7 |
112.762 |
|
C6 |
C5 |
H8 |
110.908 |
|
H7 |
C5 |
H8 |
110.510 |
|
H9 |
C6 |
H10 |
110.510 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.