|
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 C2H6O2 (1,2-Ethanediol)
1Ag C2H
1910171554
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2 INChIKey=LYCAIKOWRPUZTN-UHFFFAOYSA-N
HF/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7537 |
0.0000 |
|
0.5416 |
0.5242 |
0.0000 |
| C2 |
0.0000 |
-0.7537 |
0.0000 |
|
-0.5416 |
-0.5242 |
0.0000 |
| O3 |
1.3769 |
-1.1508 |
0.0000 |
|
-1.7845 |
0.1891 |
0.0000 |
| O4 |
-1.3769 |
1.1508 |
0.0000 |
|
1.7845 |
-0.1891 |
0.0000 |
| H5 |
1.5078 |
-2.0913 |
0.0000 |
|
-2.5513 |
-0.3710 |
0.0000 |
| H6 |
-1.5078 |
2.0913 |
0.0000 |
|
2.5513 |
0.3710 |
0.0000 |
| H7 |
-0.5137 |
-1.1201 |
0.8795 |
|
-0.4476 |
-1.1481 |
0.8795 |
| H8 |
-0.5137 |
-1.1201 |
-0.8795 |
|
-0.4476 |
-1.1481 |
-0.8795 |
| H9 |
0.5137 |
1.1201 |
0.8795 |
|
0.4476 |
1.1481 |
0.8795 |
| H10 |
0.5137 |
1.1201 |
-0.8795 |
|
0.4476 |
1.1481 |
-0.8795 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5075 |
2.3501 |
1.4330 |
3.2199 |
2.0156 |
2.1328 |
2.1328 |
1.0824 |
1.0824 |
| C2 |
1.5075 |
|
1.4330 |
2.3501 |
2.0156 |
3.2199 |
1.0824 |
1.0824 |
2.1328 |
2.1328 |
| O3 |
2.3501 |
1.4330 |
| 3.5890 |
0.9496 |
4.3397 |
2.0854 |
2.0854 |
2.5837 |
2.5837 |
| O4 |
1.4330 |
2.3501 |
3.5890 |
| 4.3397 |
0.9496 |
2.5837 |
2.5837 |
2.0854 |
2.0854 |
| H5 |
3.2199 |
2.0156 |
0.9496 |
4.3397 |
| 5.1564 |
2.4090 |
2.4090 |
3.4749 |
3.4749 |
| H6 |
2.0156 |
3.2199 |
4.3397 |
0.9496 |
5.1564 |
| 3.4749 |
3.4749 |
2.4090 |
2.4090 |
| H7 |
2.1328 |
1.0824 |
2.0854 |
2.5837 |
2.4090 |
3.4749 |
| 1.7590 |
2.4646 |
3.0279 |
| H8 |
2.1328 |
1.0824 |
2.0854 |
2.5837 |
2.4090 |
3.4749 |
1.7590 |
| 3.0279 |
2.4646 |
| H9 |
1.0824 |
2.1328 |
2.5837 |
2.0854 |
3.4749 |
2.4090 |
2.4646 |
3.0279 |
| 1.7590 |
| H10 |
1.0824 |
2.1328 |
2.5837 |
2.0854 |
3.4749 |
2.4090 |
3.0279 |
2.4646 |
1.7590 |
|
Maximum atom distance is 5.1564Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
106.087 |
|
C2 |
C1 |
O4 |
106.087 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.784 |
|
C1 |
C2 |
H8 |
109.784 |
|
C1 |
O4 |
H6 |
114.009 |
|
C2 |
C1 |
H9 |
109.784 |
|
C2 |
C1 |
H10 |
109.784 |
|
C2 |
O3 |
H5 |
114.009 |
|
O3 |
C2 |
H7 |
111.236 |
|
O3 |
C2 |
H8 |
111.236 |
|
O4 |
C1 |
H9 |
111.236 |
|
O4 |
C1 |
H10 |
111.236 |
|
H7 |
C2 |
H8 |
108.689 |
|
H9 |
C1 |
H10 |
108.689 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.