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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
B3LYPultrafine/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 |
0.8664 |
|
0.8640 |
0.0644 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0464 |
|
2.0408 |
0.1520 |
0.0000 |
| O3 |
0.0000 |
1.1307 |
0.0506 |
|
-0.0335 |
1.1313 |
0.0000 |
| O4 |
0.0000 |
-1.1307 |
0.0506 |
|
0.1344 |
-1.1238 |
0.0000 |
| C5 |
0.1645 |
0.7517 |
-1.2811 |
|
-1.3334 |
0.6545 |
0.1645 |
| C6 |
-0.1645 |
-0.7517 |
-1.2811 |
|
-1.2217 |
-0.8448 |
-0.1645 |
| H7 |
-0.5096 |
1.3304 |
-1.9099 |
|
-2.0035 |
1.1849 |
-0.5096 |
| H8 |
1.1939 |
0.9447 |
-1.5934 |
|
-1.6591 |
0.8238 |
1.1939 |
| H9 |
0.5096 |
-1.3304 |
-1.9099 |
|
-1.8058 |
-1.4686 |
0.5096 |
| H10 |
-1.1939 |
-0.9447 |
-1.5934 |
|
-1.5188 |
-1.0605 |
-1.1939 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1800 |
1.3943 |
1.3943 |
2.2812 |
2.2812 |
3.1206 |
2.8928 |
3.1206 |
2.8928 |
| O2 |
1.1800 |
| 2.2938 |
2.2938 |
3.4153 |
3.4153 |
4.2050 |
3.9454 |
4.2050 |
3.9454 |
| O3 |
1.3943 |
2.2938 |
| 2.2614 |
1.3943 |
2.3117 |
2.0355 |
2.0402 |
3.1876 |
2.9044 |
| O4 |
1.3943 |
2.2938 |
2.2614 |
| 2.3117 |
1.3943 |
3.1876 |
2.9044 |
2.0355 |
2.0402 |
| C5 |
2.2812 |
3.4153 |
1.3943 |
2.3117 |
|
1.5390 |
1.0884 |
1.0929 |
2.2023 |
2.1956 |
| C6 |
2.2812 |
3.4153 |
2.3117 |
1.3943 |
1.5390 |
| 2.2023 |
2.1956 |
1.0884 |
1.0929 |
| H7 |
3.1206 |
4.2050 |
2.0355 |
3.1876 |
1.0884 |
2.2023 |
| 1.7750 |
2.8493 |
2.3968 |
| H8 |
2.8928 |
3.9454 |
2.0402 |
2.9044 |
1.0929 |
2.1956 |
1.7750 |
| 2.3968 |
3.0449 |
| H9 |
3.1206 |
4.2050 |
3.1876 |
2.0355 |
2.2023 |
1.0884 |
2.8493 |
2.3968 |
| 1.7750 |
| H10 |
2.8928 |
3.9454 |
2.9044 |
2.0402 |
2.1956 |
1.0929 |
2.3968 |
3.0449 |
1.7750 |
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Maximum atom distance is 4.2050Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.781 |
|
C1 |
O4 |
C6 |
109.781 |
|
O2 |
C1 |
O3 |
125.812 |
|
O2 |
C1 |
O4 |
125.812 |
|
O3 |
C1 |
O4 |
108.377 |
|
O3 |
C5 |
C6 |
103.905 |
|
O4 |
C6 |
C5 |
103.905 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.528 |
|
O3 |
C5 |
H8 |
109.634 |
|
O4 |
C6 |
H9 |
109.528 |
|
O4 |
C6 |
H10 |
109.634 |
|
C5 |
C6 |
H9 |
112.771 |
|
C5 |
C6 |
H10 |
111.951 |
|
C6 |
C5 |
H7 |
112.771 |
|
C6 |
C5 |
H8 |
111.951 |
|
H7 |
C5 |
H8 |
108.923 |
|
H9 |
C6 |
H10 |
108.923 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.