|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C2H4CO3 (Ethylene carbonate)
1A1 C2V
1910171554
InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2 INChIKey=KMTRUDSVKNLOMY-UHFFFAOYSA-N
CCD/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8668 |
|
0.8668 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0536 |
|
2.0536 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1323 |
0.0573 |
|
0.0573 |
1.1323 |
0.0000 |
| O4 |
0.0000 |
-1.1323 |
0.0573 |
|
0.0573 |
-1.1323 |
0.0000 |
| C5 |
0.0000 |
0.7744 |
-1.2878 |
|
-1.2878 |
0.7744 |
0.0000 |
| C6 |
0.0000 |
-0.7744 |
-1.2878 |
|
-1.2878 |
-0.7744 |
0.0000 |
| H7 |
-0.8898 |
1.1904 |
-1.7733 |
|
-1.7733 |
1.1904 |
-0.8898 |
| H8 |
0.8898 |
1.1904 |
-1.7733 |
|
-1.7733 |
1.1904 |
0.8898 |
| H9 |
0.8898 |
-1.1904 |
-1.7733 |
|
-1.7733 |
-1.1904 |
0.8898 |
| H10 |
-0.8898 |
-1.1904 |
-1.7733 |
|
-1.7733 |
-1.1904 |
-0.8898 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1868 |
1.3919 |
1.3919 |
2.2895 |
2.2895 |
3.0297 |
3.0297 |
3.0297 |
3.0297 |
| O2 |
1.1868 |
| 2.2950 |
2.2950 |
3.4299 |
3.4299 |
4.1053 |
4.1053 |
4.1053 |
4.1053 |
| O3 |
1.3919 |
2.2950 |
| 2.2647 |
1.3919 |
2.3335 |
2.0363 |
2.0363 |
3.0884 |
3.0884 |
| O4 |
1.3919 |
2.2950 |
2.2647 |
| 2.3335 |
1.3919 |
3.0884 |
3.0884 |
2.0363 |
2.0363 |
| C5 |
2.2895 |
3.4299 |
1.3919 |
2.3335 |
|
1.5488 |
1.0957 |
1.0957 |
2.2109 |
2.2109 |
| C6 |
2.2895 |
3.4299 |
2.3335 |
1.3919 |
1.5488 |
| 2.2109 |
2.2109 |
1.0957 |
1.0957 |
| H7 |
3.0297 |
4.1053 |
2.0363 |
3.0884 |
1.0957 |
2.2109 |
| 1.7797 |
2.9724 |
2.3808 |
| H8 |
3.0297 |
4.1053 |
2.0363 |
3.0884 |
1.0957 |
2.2109 |
1.7797 |
| 2.3808 |
2.9724 |
| H9 |
3.0297 |
4.1053 |
3.0884 |
2.0363 |
2.2109 |
1.0957 |
2.9724 |
2.3808 |
| 1.7797 |
| H10 |
3.0297 |
4.1053 |
3.0884 |
2.0363 |
2.2109 |
1.0957 |
2.3808 |
2.9724 |
1.7797 |
|
Maximum atom distance is 4.1053Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
110.658 |
|
C1 |
O4 |
C6 |
110.658 |
|
O2 |
C1 |
O3 |
125.560 |
|
O2 |
C1 |
O4 |
125.560 |
|
O3 |
C1 |
O4 |
108.881 |
|
O3 |
C5 |
C6 |
104.901 |
|
O4 |
C6 |
C5 |
104.901 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.304 |
|
O3 |
C5 |
H8 |
109.304 |
|
O4 |
C6 |
H9 |
109.304 |
|
O4 |
C6 |
H10 |
109.304 |
|
C5 |
C6 |
H9 |
112.311 |
|
C5 |
C6 |
H10 |
112.311 |
|
C6 |
C5 |
H7 |
112.311 |
|
C6 |
C5 |
H8 |
112.311 |
|
H7 |
C5 |
H8 |
108.607 |
|
H9 |
C6 |
H10 |
108.607 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.