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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
PBEPBE/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 |
0.8676 |
|
0.8648 |
0.0695 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0585 |
|
2.0518 |
0.1648 |
0.0000 |
| O3 |
0.0000 |
1.1408 |
0.0489 |
|
-0.0426 |
1.1410 |
0.0000 |
| O4 |
0.0000 |
-1.1408 |
0.0489 |
|
0.1401 |
-1.1332 |
0.0000 |
| C5 |
0.1861 |
0.7462 |
-1.2858 |
|
-1.3414 |
0.6409 |
0.1861 |
| C6 |
-0.1861 |
-0.7462 |
-1.2858 |
|
-1.2219 |
-0.8468 |
-0.1861 |
| H7 |
-0.4608 |
1.3474 |
-1.9374 |
|
-2.0391 |
1.1879 |
-0.4608 |
| H8 |
1.2376 |
0.9087 |
-1.5756 |
|
-1.6433 |
0.7796 |
1.2376 |
| H9 |
0.4608 |
-1.3474 |
-1.9374 |
|
-1.8233 |
-1.4982 |
0.4608 |
| H10 |
-1.2376 |
-0.9087 |
-1.5756 |
|
-1.4978 |
-1.0319 |
-1.2376 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1908 |
1.4042 |
1.4042 |
2.2866 |
2.2866 |
3.1458 |
2.8856 |
3.1458 |
2.8856 |
| O2 |
1.1908 |
| 2.3108 |
2.3108 |
3.4315 |
3.4315 |
4.2420 |
3.9451 |
4.2420 |
3.9451 |
| O3 |
1.4042 |
2.3108 |
| 2.2816 |
1.4042 |
2.3188 |
2.0495 |
2.0553 |
3.2169 |
2.8933 |
| O4 |
1.4042 |
2.3108 |
2.2816 |
| 2.3188 |
1.4042 |
3.2169 |
2.8933 |
2.0495 |
2.0553 |
| C5 |
2.2866 |
3.4315 |
1.4042 |
2.3188 |
|
1.5381 |
1.0974 |
1.1028 |
2.2098 |
2.2021 |
| C6 |
2.2866 |
3.4315 |
2.3188 |
1.4042 |
1.5381 |
| 2.2098 |
2.2021 |
1.0974 |
1.1028 |
| H7 |
3.1458 |
4.2420 |
2.0495 |
3.2169 |
1.0974 |
2.2098 |
| 1.7910 |
2.8480 |
2.4133 |
| H8 |
2.8856 |
3.9451 |
2.0553 |
2.8933 |
1.1028 |
2.2021 |
1.7910 |
| 2.4133 |
3.0707 |
| H9 |
3.1458 |
4.2420 |
3.2169 |
2.0495 |
2.2098 |
1.0974 |
2.8480 |
2.4133 |
| 1.7910 |
| H10 |
2.8856 |
3.9451 |
2.8933 |
2.0553 |
2.2021 |
1.1028 |
2.4133 |
3.0707 |
1.7910 |
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Maximum atom distance is 4.2420Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.022 |
|
C1 |
O4 |
C6 |
109.022 |
|
O2 |
C1 |
O3 |
125.667 |
|
O2 |
C1 |
O4 |
125.667 |
|
O3 |
C1 |
O4 |
108.666 |
|
O3 |
C5 |
C6 |
103.922 |
|
O4 |
C6 |
C5 |
103.922 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.411 |
|
O3 |
C5 |
H8 |
109.557 |
|
O4 |
C6 |
H9 |
109.411 |
|
O4 |
C6 |
H10 |
109.557 |
|
C5 |
C6 |
H9 |
112.890 |
|
C5 |
C6 |
H10 |
111.941 |
|
C6 |
C5 |
H7 |
112.890 |
|
C6 |
C5 |
H8 |
111.941 |
|
H7 |
C5 |
H8 |
108.979 |
|
H9 |
C6 |
H10 |
108.979 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.