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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
BLYP/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9038 |
|
0.9038 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.1220 |
|
2.1220 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1782 |
0.0478 |
|
0.0478 |
1.1748 |
-0.0889 |
| O4 |
0.0000 |
-1.1782 |
0.0478 |
|
0.0478 |
-1.1748 |
0.0889 |
| C5 |
0.1911 |
0.7557 |
-1.3327 |
|
-1.3327 |
0.7680 |
0.1335 |
| C6 |
-0.1911 |
-0.7557 |
-1.3327 |
|
-1.3327 |
-0.7680 |
-0.1335 |
| H7 |
-0.4611 |
1.3636 |
-1.9734 |
|
-1.9734 |
1.3249 |
-0.5627 |
| H8 |
1.2450 |
0.9179 |
-1.6126 |
|
-1.6126 |
1.0093 |
1.1722 |
| H9 |
0.4611 |
-1.3636 |
-1.9734 |
|
-1.9734 |
-1.3249 |
0.5627 |
| H10 |
-1.2450 |
-0.9179 |
-1.6126 |
|
-1.6126 |
-1.0093 |
-1.1722 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2182 |
1.4563 |
1.4563 |
2.3685 |
2.3685 |
3.2172 |
2.9538 |
3.2172 |
2.9538 |
| O2 |
1.2182 |
| 2.3855 |
2.3855 |
3.5416 |
3.5416 |
4.3411 |
4.0423 |
4.3411 |
4.0423 |
| O3 |
1.4563 |
2.3855 |
| 2.3563 |
1.4563 |
2.3837 |
2.0815 |
2.0916 |
3.2800 |
2.9497 |
| O4 |
1.4563 |
2.3855 |
2.3563 |
| 2.3837 |
1.4563 |
3.2800 |
2.9497 |
2.0815 |
2.0916 |
| C5 |
2.3685 |
3.5416 |
1.4563 |
2.3837 |
|
1.5590 |
1.0979 |
1.1024 |
2.2304 |
2.2230 |
| C6 |
2.3685 |
3.5416 |
2.3837 |
1.4563 |
1.5590 |
| 2.2304 |
2.2230 |
1.0979 |
1.1024 |
| H7 |
3.2172 |
4.3411 |
2.0815 |
3.2800 |
1.0979 |
2.2304 |
| 1.7999 |
2.8789 |
2.4393 |
| H8 |
2.9538 |
4.0423 |
2.0916 |
2.9497 |
1.1024 |
2.2230 |
1.7999 |
| 2.4393 |
3.0936 |
| H9 |
3.2172 |
4.3411 |
3.2800 |
2.0815 |
2.2304 |
1.0979 |
2.8789 |
2.4393 |
| 1.7999 |
| H10 |
2.9538 |
4.0423 |
2.9497 |
2.0916 |
2.2230 |
1.1024 |
2.4393 |
3.0936 |
1.7999 |
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Maximum atom distance is 4.3411Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
108.815 |
|
C1 |
O4 |
C6 |
108.815 |
|
O2 |
C1 |
O3 |
126.000 |
|
O2 |
C1 |
O4 |
126.000 |
|
O3 |
C1 |
O4 |
107.999 |
|
O3 |
C5 |
C6 |
104.422 |
|
O4 |
C6 |
C5 |
104.422 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
108.340 |
|
O3 |
C5 |
H8 |
108.870 |
|
O4 |
C6 |
H9 |
108.340 |
|
O4 |
C6 |
H10 |
108.870 |
|
C5 |
C6 |
H9 |
113.026 |
|
C5 |
C6 |
H10 |
112.149 |
|
C6 |
C5 |
H7 |
113.026 |
|
C6 |
C5 |
H8 |
112.149 |
|
H7 |
C5 |
H8 |
109.771 |
|
H9 |
C6 |
H10 |
109.771 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.