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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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Geometry for C2H4CO3 (Ethylene carbonate)
1A C2
1910171554
InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2 INChIKey=KMTRUDSVKNLOMY-UHFFFAOYSA-N
B3PW91/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8608 |
|
0.8584 |
0.0646 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0403 |
|
2.0345 |
0.1532 |
0.0000 |
| O3 |
0.0000 |
1.1268 |
0.0501 |
|
-0.0347 |
1.1274 |
0.0000 |
| O4 |
0.0000 |
-1.1268 |
0.0501 |
|
0.1346 |
-1.1198 |
0.0000 |
| C5 |
0.1667 |
0.7484 |
-1.2750 |
|
-1.3276 |
0.6506 |
0.1667 |
| C6 |
-0.1667 |
-0.7484 |
-1.2750 |
|
-1.2152 |
-0.8421 |
-0.1667 |
| H7 |
-0.5030 |
1.3296 |
-1.9084 |
|
-2.0028 |
1.1826 |
-0.5030 |
| H8 |
1.1988 |
0.9376 |
-1.5856 |
|
-1.6515 |
0.8159 |
1.1988 |
| H9 |
0.5030 |
-1.3296 |
-1.9084 |
|
-1.8031 |
-1.4692 |
0.5030 |
| H10 |
-1.1988 |
-0.9376 |
-1.5856 |
|
-1.5107 |
-1.0540 |
-1.1988 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1794 |
1.3881 |
1.3881 |
2.2693 |
2.2693 |
3.1128 |
2.8812 |
3.1128 |
2.8812 |
| O2 |
1.1794 |
| 2.2870 |
2.2870 |
3.4028 |
3.4028 |
4.1967 |
3.9323 |
4.1967 |
3.9323 |
| O3 |
1.3881 |
2.2870 |
| 2.2536 |
1.3881 |
2.3022 |
2.0322 |
2.0368 |
3.1816 |
2.8938 |
| O4 |
1.3881 |
2.2870 |
2.2536 |
| 2.3022 |
1.3881 |
3.1816 |
2.8938 |
2.0322 |
2.0368 |
| C5 |
2.2693 |
3.4028 |
1.3881 |
2.3022 |
|
1.5335 |
1.0897 |
1.0943 |
2.1983 |
2.1917 |
| C6 |
2.2693 |
3.4028 |
2.3022 |
1.3881 |
1.5335 |
| 2.1983 |
2.1917 |
1.0897 |
1.0943 |
| H7 |
3.1128 |
4.1967 |
2.0322 |
3.1816 |
1.0897 |
2.1983 |
| 1.7760 |
2.8432 |
2.3934 |
| H8 |
2.8812 |
3.9323 |
2.0368 |
2.8938 |
1.0943 |
2.1917 |
1.7760 |
| 2.3934 |
3.0439 |
| H9 |
3.1128 |
4.1967 |
3.1816 |
2.0322 |
2.1983 |
1.0897 |
2.8432 |
2.3934 |
| 1.7760 |
| H10 |
2.8812 |
3.9323 |
2.8938 |
2.0368 |
2.1917 |
1.0943 |
2.3934 |
3.0439 |
1.7760 |
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Maximum atom distance is 4.1967Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.651 |
|
C1 |
O4 |
C6 |
109.651 |
|
O2 |
C1 |
O3 |
125.735 |
|
O2 |
C1 |
O4 |
125.735 |
|
O3 |
C1 |
O4 |
108.529 |
|
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 |
109.611 |
|
O3 |
C5 |
H8 |
109.697 |
|
O4 |
C6 |
H9 |
109.611 |
|
O4 |
C6 |
H10 |
109.697 |
|
C5 |
C6 |
H9 |
112.767 |
|
C5 |
C6 |
H10 |
111.948 |
|
C6 |
C5 |
H7 |
112.767 |
|
C6 |
C5 |
H8 |
111.948 |
|
H7 |
C5 |
H8 |
108.818 |
|
H9 |
C6 |
H10 |
108.818 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.