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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
B1B95/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8554 |
|
0.8554 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0311 |
|
2.0311 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1225 |
0.0458 |
|
0.0458 |
1.1183 |
-0.0966 |
| O4 |
0.0000 |
-1.1225 |
0.0458 |
|
0.0458 |
-1.1183 |
0.0966 |
| C5 |
0.2043 |
0.7345 |
-1.2670 |
|
-1.2670 |
0.7493 |
0.1403 |
| C6 |
-0.2043 |
-0.7345 |
-1.2670 |
|
-1.2670 |
-0.7493 |
-0.1403 |
| H7 |
-0.4036 |
1.3505 |
-1.9261 |
|
-1.9261 |
1.3107 |
-0.5184 |
| H8 |
1.2581 |
0.8638 |
-1.5287 |
|
-1.5287 |
0.9689 |
1.1791 |
| H9 |
0.4036 |
-1.3505 |
-1.9261 |
|
-1.9261 |
-1.3107 |
0.5184 |
| H10 |
-1.2581 |
-0.8638 |
-1.5287 |
|
-1.5287 |
-0.9689 |
-1.1791 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1757 |
1.3840 |
1.3840 |
2.2551 |
2.2551 |
3.1182 |
2.8307 |
3.1182 |
2.8307 |
| O2 |
1.1757 |
| 2.2807 |
2.2807 |
3.3850 |
3.3850 |
4.2007 |
3.8731 |
4.2007 |
3.8731 |
| O3 |
1.3840 |
2.2807 |
| 2.2450 |
1.3840 |
2.2833 |
2.0256 |
2.0320 |
3.1885 |
2.8297 |
| O4 |
1.3840 |
2.2807 |
2.2450 |
| 2.2833 |
1.3840 |
3.1885 |
2.8297 |
2.0256 |
2.0320 |
| C5 |
2.2551 |
3.3850 |
1.3840 |
2.2833 |
|
1.5247 |
1.0879 |
1.0935 |
2.1957 |
2.1821 |
| C6 |
2.2551 |
3.3850 |
2.2833 |
1.3840 |
1.5247 |
| 2.1957 |
2.1821 |
1.0879 |
1.0935 |
| H7 |
3.1182 |
4.2007 |
2.0256 |
3.1885 |
1.0879 |
2.1957 |
| 1.7765 |
2.8190 |
2.4064 |
| H8 |
2.8307 |
3.8731 |
2.0320 |
2.8297 |
1.0935 |
2.1821 |
1.7765 |
| 2.4064 |
3.0522 |
| H9 |
3.1182 |
4.2007 |
3.1885 |
2.0256 |
2.1957 |
1.0879 |
2.8190 |
2.4064 |
| 1.7765 |
| H10 |
2.8307 |
3.8731 |
2.8297 |
2.0320 |
2.1821 |
1.0935 |
2.4064 |
3.0522 |
1.7765 |
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Maximum atom distance is 4.2007Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.114 |
|
C1 |
O4 |
C6 |
109.114 |
|
O2 |
C1 |
O3 |
125.802 |
|
O2 |
C1 |
O4 |
125.802 |
|
O3 |
C1 |
O4 |
108.396 |
|
O3 |
C5 |
C6 |
103.329 |
|
O4 |
C6 |
C5 |
103.329 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.477 |
|
O3 |
C5 |
H8 |
109.646 |
|
O4 |
C6 |
H9 |
109.477 |
|
O4 |
C6 |
H10 |
109.646 |
|
C5 |
C6 |
H9 |
113.312 |
|
C5 |
C6 |
H10 |
111.851 |
|
C6 |
C5 |
H7 |
113.312 |
|
C6 |
C5 |
H8 |
111.851 |
|
H7 |
C5 |
H8 |
109.058 |
|
H9 |
C6 |
H10 |
109.058 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.