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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
QCISD(T)/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8611 |
|
0.8611 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0468 |
|
2.0468 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1381 |
0.0439 |
|
0.0439 |
1.1330 |
-0.1081 |
| O4 |
0.0000 |
-1.1381 |
0.0439 |
|
0.0439 |
-1.1330 |
0.1081 |
| C5 |
0.2314 |
0.7306 |
-1.2766 |
|
-1.2766 |
0.7493 |
0.1610 |
| C6 |
-0.2314 |
-0.7306 |
-1.2766 |
|
-1.2766 |
-0.7493 |
-0.1610 |
| H7 |
-0.3426 |
1.3631 |
-1.9536 |
|
-1.9536 |
1.3244 |
-0.4705 |
| H8 |
1.2992 |
0.8095 |
-1.5086 |
|
-1.5086 |
0.9293 |
1.2165 |
| H9 |
0.3426 |
-1.3631 |
-1.9536 |
|
-1.9536 |
-1.3244 |
0.4705 |
| H10 |
-1.2992 |
-0.8095 |
-1.5086 |
|
-1.5086 |
-0.9293 |
-1.2165 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1856 |
1.4012 |
1.4012 |
2.2709 |
2.2709 |
3.1462 |
2.8211 |
3.1462 |
2.8211 |
| O2 |
1.1856 |
| 2.3037 |
2.3037 |
3.4106 |
3.4106 |
4.2401 |
3.8709 |
4.2401 |
3.8709 |
| O3 |
1.4012 |
2.3037 |
| 2.2763 |
1.4012 |
2.2998 |
2.0391 |
2.0509 |
3.2193 |
2.8092 |
| O4 |
1.4012 |
2.3037 |
2.2763 |
| 2.2998 |
1.4012 |
3.2193 |
2.8092 |
2.0391 |
2.0509 |
| C5 |
2.2709 |
3.4106 |
1.4012 |
2.2998 |
|
1.5327 |
1.0899 |
1.0955 |
2.2032 |
2.1837 |
| C6 |
2.2709 |
3.4106 |
2.2998 |
1.4012 |
1.5327 |
| 2.2032 |
2.1837 |
1.0899 |
1.0955 |
| H7 |
3.1462 |
4.2401 |
2.0391 |
3.2193 |
1.0899 |
2.2032 |
| 1.7888 |
2.8110 |
2.4153 |
| H8 |
2.8211 |
3.8709 |
2.0509 |
2.8092 |
1.0955 |
2.1837 |
1.7888 |
| 2.4153 |
3.0616 |
| H9 |
3.1462 |
4.2401 |
3.2193 |
2.0391 |
2.2032 |
1.0899 |
2.8110 |
2.4153 |
| 1.7888 |
| H10 |
2.8211 |
3.8709 |
2.8092 |
2.0509 |
2.1837 |
1.0955 |
2.4153 |
3.0616 |
1.7888 |
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Maximum atom distance is 4.2401Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
108.265 |
|
C1 |
O4 |
C6 |
108.265 |
|
O2 |
C1 |
O3 |
125.681 |
|
O2 |
C1 |
O4 |
125.681 |
|
O3 |
C1 |
O4 |
108.638 |
|
O3 |
C5 |
C6 |
103.144 |
|
O4 |
C6 |
C5 |
103.144 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.246 |
|
O3 |
C5 |
H8 |
109.853 |
|
O4 |
C6 |
H9 |
109.246 |
|
O4 |
C6 |
H10 |
109.853 |
|
C5 |
C6 |
H9 |
113.215 |
|
C5 |
C6 |
H10 |
111.287 |
|
C6 |
C5 |
H7 |
113.215 |
|
C6 |
C5 |
H8 |
111.287 |
|
H7 |
C5 |
H8 |
109.872 |
|
H9 |
C6 |
H10 |
109.872 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.