|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C2H4CO3 (Ethylene carbonate)
1A C2
1910171554
InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2 INChIKey=KMTRUDSVKNLOMY-UHFFFAOYSA-N
mPW1PW91/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8585 |
|
0.8585 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0439 |
|
2.0439 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1265 |
0.0464 |
|
0.0464 |
1.1228 |
-0.0905 |
| O4 |
0.0000 |
-1.1265 |
0.0464 |
|
0.0464 |
-1.1228 |
0.0905 |
| C5 |
0.1912 |
0.7424 |
-1.2743 |
|
-1.2743 |
0.7553 |
0.1309 |
| C6 |
-0.1912 |
-0.7424 |
-1.2743 |
|
-1.2743 |
-0.7553 |
-0.1309 |
| H7 |
-0.4430 |
1.3473 |
-1.9237 |
|
-1.9237 |
1.3074 |
-0.5498 |
| H8 |
1.2397 |
0.8961 |
-1.5532 |
|
-1.5532 |
0.9928 |
1.1637 |
| H9 |
0.4430 |
-1.3473 |
-1.9237 |
|
-1.9237 |
-1.3074 |
0.5498 |
| H10 |
-1.2397 |
-0.8961 |
-1.5532 |
|
-1.5532 |
-0.9928 |
-1.1637 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1854 |
1.3887 |
1.3887 |
2.2664 |
2.2664 |
3.1228 |
2.8559 |
3.1228 |
2.8559 |
| O2 |
1.1854 |
| 2.2932 |
2.2932 |
3.4056 |
3.4056 |
4.2135 |
3.9089 |
4.2135 |
3.9089 |
| O3 |
1.3887 |
2.2932 |
| 2.2530 |
1.3887 |
2.2964 |
2.0313 |
2.0369 |
3.1933 |
2.8612 |
| O4 |
1.3887 |
2.2932 |
2.2530 |
| 2.2964 |
1.3887 |
3.1933 |
2.8612 |
2.0313 |
2.0369 |
| C5 |
2.2664 |
3.4056 |
1.3887 |
2.2964 |
|
1.5332 |
1.0908 |
1.0958 |
2.2027 |
2.1931 |
| C6 |
2.2664 |
3.4056 |
2.2964 |
1.3887 |
1.5332 |
| 2.2027 |
2.1931 |
1.0908 |
1.0958 |
| H7 |
3.1228 |
4.2135 |
2.0313 |
3.1933 |
1.0908 |
2.2027 |
| 1.7811 |
2.8366 |
2.4093 |
| H8 |
2.8559 |
3.9089 |
2.0369 |
2.8612 |
1.0958 |
2.1931 |
1.7811 |
| 2.4093 |
3.0593 |
| H9 |
3.1228 |
4.2135 |
3.1933 |
2.0313 |
2.2027 |
1.0908 |
2.8366 |
2.4093 |
| 1.7811 |
| H10 |
2.8559 |
3.9089 |
2.8612 |
2.0369 |
2.1931 |
1.0958 |
2.4093 |
3.0593 |
1.7811 |
|
Maximum atom distance is 4.2135Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.378 |
|
C1 |
O4 |
C6 |
109.378 |
|
O2 |
C1 |
O3 |
125.788 |
|
O2 |
C1 |
O4 |
125.788 |
|
O3 |
C1 |
O4 |
108.424 |
|
O3 |
C5 |
C6 |
103.505 |
|
O4 |
C6 |
C5 |
103.505 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.436 |
|
O3 |
C5 |
H8 |
109.574 |
|
O4 |
C6 |
H9 |
109.436 |
|
O4 |
C6 |
H10 |
109.574 |
|
C5 |
C6 |
H9 |
113.085 |
|
C5 |
C6 |
H10 |
111.989 |
|
C6 |
C5 |
H7 |
113.085 |
|
C6 |
C5 |
H8 |
111.989 |
|
H7 |
C5 |
H8 |
109.085 |
|
H9 |
C6 |
H10 |
109.085 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.