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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
B3LYP/TZVP
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 |
|
0.8637 |
0.0677 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0467 |
|
2.0404 |
0.1598 |
0.0000 |
| O3 |
0.0000 |
1.1330 |
0.0480 |
|
-0.0406 |
1.1333 |
0.0000 |
| O4 |
0.0000 |
-1.1330 |
0.0480 |
|
0.1363 |
-1.1258 |
0.0000 |
| C5 |
0.1939 |
0.7437 |
-1.2803 |
|
-1.3345 |
0.6415 |
0.1939 |
| C6 |
-0.1939 |
-0.7437 |
-1.2803 |
|
-1.2183 |
-0.8414 |
-0.1939 |
| H7 |
-0.4355 |
1.3487 |
-1.9312 |
|
-2.0306 |
1.1937 |
-0.4355 |
| H8 |
1.2423 |
0.8899 |
-1.5569 |
|
-1.6216 |
0.7656 |
1.2423 |
| H9 |
0.4355 |
-1.3487 |
-1.9312 |
|
-1.8200 |
-1.4953 |
0.4355 |
| H10 |
-1.2423 |
-0.8899 |
-1.5569 |
|
-1.4826 |
-1.0088 |
-1.2423 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1803 |
1.3977 |
1.3977 |
2.2801 |
2.2801 |
3.1361 |
2.8649 |
3.1361 |
2.8649 |
| O2 |
1.1803 |
| 2.2975 |
2.2975 |
3.4146 |
3.4146 |
4.2228 |
3.9142 |
4.2228 |
3.9142 |
| O3 |
1.3977 |
2.2975 |
| 2.2660 |
1.3977 |
2.3074 |
2.0380 |
2.0440 |
3.2040 |
2.8655 |
| O4 |
1.3977 |
2.2975 |
2.2660 |
| 2.3074 |
1.3977 |
3.2040 |
2.8655 |
2.0380 |
2.0440 |
| C5 |
2.2801 |
3.4146 |
1.3977 |
2.3074 |
|
1.5372 |
1.0889 |
1.0941 |
2.2046 |
2.1927 |
| C6 |
2.2801 |
3.4146 |
2.3074 |
1.3977 |
1.5372 |
| 2.2046 |
2.1927 |
1.0889 |
1.0941 |
| H7 |
3.1361 |
4.2228 |
2.0380 |
3.2040 |
1.0889 |
2.2046 |
| 1.7792 |
2.8345 |
2.4088 |
| H8 |
2.8649 |
3.9142 |
2.0440 |
2.8655 |
1.0941 |
2.1927 |
1.7792 |
| 2.4088 |
3.0563 |
| H9 |
3.1361 |
4.2228 |
3.2040 |
2.0380 |
2.2046 |
1.0889 |
2.8345 |
2.4088 |
| 1.7792 |
| H10 |
2.8649 |
3.9142 |
2.8655 |
2.0440 |
2.1927 |
1.0941 |
2.4088 |
3.0563 |
1.7792 |
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Maximum atom distance is 4.2228Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.311 |
|
C1 |
O4 |
C6 |
109.311 |
|
O2 |
C1 |
O3 |
125.841 |
|
O2 |
C1 |
O4 |
125.841 |
|
O3 |
C1 |
O4 |
108.317 |
|
O3 |
C5 |
C6 |
103.563 |
|
O4 |
C6 |
C5 |
103.563 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.463 |
|
O3 |
C5 |
H8 |
109.630 |
|
O4 |
C6 |
H9 |
109.463 |
|
O4 |
C6 |
H10 |
109.630 |
|
C5 |
C6 |
H9 |
113.064 |
|
C5 |
C6 |
H10 |
111.777 |
|
C6 |
C5 |
H7 |
113.064 |
|
C6 |
C5 |
H8 |
111.777 |
|
H7 |
C5 |
H8 |
109.180 |
|
H9 |
C6 |
H10 |
109.180 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.