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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
B3LYP/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 |
0.8924 |
|
0.8897 |
0.0690 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0901 |
|
2.0838 |
0.1617 |
0.0000 |
| O3 |
0.0000 |
1.1626 |
0.0481 |
|
-0.0420 |
1.1629 |
0.0000 |
| O4 |
0.0000 |
-1.1626 |
0.0481 |
|
0.1379 |
-1.1554 |
0.0000 |
| C5 |
0.2076 |
0.7493 |
-1.3123 |
|
-1.3663 |
0.6455 |
0.2076 |
| C6 |
-0.2076 |
-0.7493 |
-1.3123 |
|
-1.2504 |
-0.8486 |
-0.2076 |
| H7 |
-0.4147 |
1.3556 |
-1.9700 |
|
-2.0690 |
1.1992 |
-0.4147 |
| H8 |
1.2628 |
0.8660 |
-1.5784 |
|
-1.6406 |
0.7413 |
1.2628 |
| H9 |
0.4147 |
-1.3556 |
-1.9700 |
|
-1.8592 |
-1.5040 |
0.4147 |
| H10 |
-1.2628 |
-0.8660 |
-1.5784 |
|
-1.5067 |
-0.9855 |
-1.2628 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1977 |
1.4368 |
1.4368 |
2.3378 |
2.3378 |
3.1942 |
2.9068 |
3.1942 |
2.9068 |
| O2 |
1.1977 |
| 2.3498 |
2.3498 |
3.4901 |
3.4901 |
4.3005 |
3.9752 |
4.3005 |
3.9752 |
| O3 |
1.4368 |
2.3498 |
| 2.3252 |
1.4368 |
2.3557 |
2.0693 |
2.0804 |
3.2537 |
2.8906 |
| O4 |
1.4368 |
2.3498 |
2.3252 |
| 2.3557 |
1.4368 |
3.2537 |
2.8906 |
2.0693 |
2.0804 |
| C5 |
2.3378 |
3.4901 |
1.4368 |
2.3557 |
|
1.5550 |
1.0897 |
1.0945 |
2.2150 |
2.2004 |
| C6 |
2.3378 |
3.4901 |
2.3557 |
1.4368 |
1.5550 |
| 2.2150 |
2.2004 |
1.0897 |
1.0945 |
| H7 |
3.1942 |
4.3005 |
2.0693 |
3.2537 |
1.0897 |
2.2150 |
| 1.7909 |
2.8353 |
2.4100 |
| H8 |
2.9068 |
3.9752 |
2.0804 |
2.8906 |
1.0945 |
2.2004 |
1.7909 |
| 2.4100 |
3.0624 |
| H9 |
3.1942 |
4.3005 |
3.2537 |
2.0693 |
2.2150 |
1.0897 |
2.8353 |
2.4100 |
| 1.7909 |
| H10 |
2.9068 |
3.9752 |
2.8906 |
2.0804 |
2.2004 |
1.0945 |
2.4100 |
3.0624 |
1.7909 |
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Maximum atom distance is 4.3005Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
108.879 |
|
C1 |
O4 |
C6 |
108.879 |
|
O2 |
C1 |
O3 |
125.987 |
|
O2 |
C1 |
O4 |
125.987 |
|
O3 |
C1 |
O4 |
108.026 |
|
O3 |
C5 |
C6 |
103.808 |
|
O4 |
C6 |
C5 |
103.808 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.201 |
|
O3 |
C5 |
H8 |
109.802 |
|
O4 |
C6 |
H9 |
109.201 |
|
O4 |
C6 |
H10 |
109.802 |
|
C5 |
C6 |
H9 |
112.569 |
|
C5 |
C6 |
H10 |
111.106 |
|
C6 |
C5 |
H7 |
112.569 |
|
C6 |
C5 |
H8 |
111.106 |
|
H7 |
C5 |
H8 |
110.152 |
|
H9 |
C6 |
H10 |
110.152 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.