|
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 CH3CH2OH (Ethanol)
1A' CS
1910171554
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 INChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N
PBE1PBE/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1688 |
-0.4019 |
0.0000 |
|
1.2057 |
-0.2719 |
0.0000 |
| C2 |
0.0000 |
0.5504 |
0.0000 |
|
-0.0601 |
0.5471 |
0.0000 |
| O3 |
-1.1929 |
-0.2166 |
0.0000 |
|
-1.1621 |
-0.3455 |
0.0000 |
| H4 |
-1.9437 |
0.3789 |
0.0000 |
|
-1.9734 |
0.1645 |
0.0000 |
| H5 |
2.1106 |
0.1498 |
0.0000 |
|
2.0817 |
0.3793 |
0.0000 |
| H6 |
1.1407 |
-1.0406 |
0.8843 |
|
1.2475 |
-0.9098 |
0.8843 |
| H7 |
1.1407 |
-1.0406 |
-0.8843 |
|
1.2475 |
-0.9098 |
-0.8843 |
| H8 |
0.0410 |
1.1969 |
0.8860 |
|
-0.0899 |
1.1942 |
0.8860 |
| H9 |
0.0410 |
1.1969 |
-0.8860 |
|
-0.0899 |
1.1942 |
-0.8860 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5076 |
2.3690 |
3.2089 |
1.0915 |
1.0912 |
1.0912 |
2.1478 |
2.1478 |
| C2 |
1.5076 |
|
1.4182 |
1.9512 |
2.1483 |
2.1481 |
2.1481 |
1.0976 |
1.0976 |
| O3 |
2.3690 |
1.4182 |
|
0.9582 |
3.3238 |
2.6280 |
2.6280 |
2.0749 |
2.0749 |
| H4 |
3.2089 |
1.9512 |
0.9582 |
| 4.0608 |
3.5086 |
3.5086 |
2.3223 |
2.3223 |
| H5 |
1.0915 |
2.1483 |
3.3238 |
4.0608 |
| 1.7719 |
1.7719 |
2.4829 |
2.4829 |
| H6 |
1.0912 |
2.1481 |
2.6280 |
3.5086 |
1.7719 |
| 1.7686 |
2.4931 |
3.0577 |
| H7 |
1.0912 |
2.1481 |
2.6280 |
3.5086 |
1.7719 |
1.7686 |
| 3.0577 |
2.4931 |
| H8 |
2.1478 |
1.0976 |
2.0749 |
2.3223 |
2.4829 |
2.4931 |
3.0577 |
| 1.7720 |
| H9 |
2.1478 |
1.0976 |
2.0749 |
2.3223 |
2.4829 |
3.0577 |
2.4931 |
1.7720 |
|
Maximum atom distance is 4.0608Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
108.090 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.066 |
|
C1 |
C2 |
H9 |
110.066 |
|
C2 |
C1 |
H5 |
110.467 |
|
C2 |
C1 |
H6 |
110.471 |
|
C2 |
C1 |
H7 |
110.471 |
|
C2 |
O3 |
H4 |
108.845 |
|
O3 |
C2 |
H8 |
110.486 |
|
O3 |
C2 |
H9 |
110.486 |
|
H5 |
C1 |
H6 |
108.546 |
|
H5 |
C1 |
H7 |
108.546 |
|
H6 |
C1 |
H7 |
108.272 |
|
H8 |
C2 |
H9 |
107.653 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.