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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
wB97X-D/3-21G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8825 |
|
0.8786 |
0.0836 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0786 |
|
2.0693 |
0.1970 |
0.0000 |
| O3 |
0.0000 |
1.1303 |
0.0619 |
|
-0.0455 |
1.1311 |
0.0000 |
| O4 |
0.0000 |
-1.1303 |
0.0619 |
|
0.1688 |
-1.1194 |
0.0000 |
| C5 |
0.2277 |
0.7358 |
-1.3180 |
|
-1.3818 |
0.6075 |
0.2277 |
| C6 |
-0.2277 |
-0.7358 |
-1.3180 |
|
-1.2423 |
-0.8574 |
-0.2277 |
| H7 |
-0.3534 |
1.3658 |
-1.9895 |
|
-2.1100 |
1.1711 |
-0.3534 |
| H8 |
1.2923 |
0.8150 |
-1.5601 |
|
-1.6304 |
0.6634 |
1.2923 |
| H9 |
0.3534 |
-1.3658 |
-1.9895 |
|
-1.8511 |
-1.5482 |
0.3534 |
| H10 |
-1.2923 |
-0.8150 |
-1.5601 |
|
-1.4759 |
-0.9591 |
-1.2923 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1961 |
1.3968 |
1.3968 |
2.3314 |
2.3314 |
3.1999 |
2.8811 |
3.1999 |
2.8811 |
| O2 |
1.1961 |
| 2.3119 |
2.3119 |
3.4828 |
3.4828 |
4.3058 |
3.9465 |
4.3058 |
3.9465 |
| O3 |
1.3968 |
2.3119 |
| 2.2607 |
1.4531 |
2.3320 |
2.0949 |
2.0977 |
3.2502 |
2.8435 |
| O4 |
1.3968 |
2.3119 |
2.2607 |
| 2.3320 |
1.4531 |
3.2502 |
2.8435 |
2.0949 |
2.0977 |
| C5 |
2.3314 |
3.4828 |
1.4531 |
2.3320 |
|
1.5404 |
1.0888 |
1.0947 |
2.2098 |
2.1849 |
| C6 |
2.3314 |
3.4828 |
2.3320 |
1.4531 |
1.5404 |
| 2.2098 |
2.1849 |
1.0888 |
1.0947 |
| H7 |
3.1999 |
4.3058 |
2.0949 |
3.2502 |
1.0888 |
2.2098 |
| 1.7877 |
2.8215 |
2.4128 |
| H8 |
2.8811 |
3.9465 |
2.0977 |
2.8435 |
1.0947 |
2.1849 |
1.7877 |
| 2.4128 |
3.0556 |
| H9 |
3.1999 |
4.3058 |
3.2502 |
2.0949 |
2.2098 |
1.0888 |
2.8215 |
2.4128 |
| 1.7877 |
| H10 |
2.8811 |
3.9465 |
2.8435 |
2.0977 |
2.1849 |
1.0947 |
2.4128 |
3.0556 |
1.7877 |
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Maximum atom distance is 4.3058Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.764 |
|
C1 |
O4 |
C6 |
109.764 |
|
O2 |
C1 |
O3 |
125.980 |
|
O2 |
C1 |
O4 |
125.980 |
|
O3 |
C1 |
O4 |
108.041 |
|
O3 |
C5 |
C6 |
102.303 |
|
O4 |
C6 |
C5 |
102.303 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
110.179 |
|
O3 |
C5 |
H8 |
110.049 |
|
O4 |
C6 |
H9 |
110.179 |
|
O4 |
C6 |
H10 |
110.049 |
|
C5 |
C6 |
H9 |
113.266 |
|
C5 |
C6 |
H10 |
110.893 |
|
C6 |
C5 |
H7 |
113.266 |
|
C6 |
C5 |
H8 |
110.893 |
|
H7 |
C5 |
H8 |
109.918 |
|
H9 |
C6 |
H10 |
109.918 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.