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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 CH3CH2OH (Ethanol)
1A' CS
1910171554
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 INChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N
PBE1PBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1624 |
-0.4140 |
0.0000 |
|
-1.2009 |
0.2835 |
0.0000 |
| C2 |
0.0000 |
0.5510 |
0.0000 |
|
0.0607 |
-0.5477 |
0.0000 |
| O3 |
-1.1914 |
-0.2071 |
0.0000 |
|
1.1614 |
0.3370 |
0.0000 |
| H4 |
-1.9314 |
0.4106 |
0.0000 |
|
1.9648 |
-0.1955 |
0.0000 |
| H5 |
2.1216 |
0.1252 |
0.0000 |
|
-2.0949 |
-0.3580 |
0.0000 |
| H6 |
1.1236 |
-1.0600 |
0.8902 |
|
-1.2335 |
0.9299 |
0.8902 |
| H7 |
1.1236 |
-1.0600 |
-0.8902 |
|
-1.2335 |
0.9299 |
-0.8902 |
| H8 |
0.0599 |
1.2091 |
0.8910 |
|
0.0736 |
-1.2084 |
0.8910 |
| H9 |
0.0599 |
1.2091 |
-0.8910 |
|
0.0736 |
-1.2084 |
-0.8910 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5108 |
2.3629 |
3.2018 |
1.1004 |
1.1006 |
1.1006 |
2.1550 |
2.1550 |
| C2 |
1.5108 |
|
1.4122 |
1.9365 |
2.1639 |
2.1565 |
2.1565 |
1.1093 |
1.1093 |
| O3 |
2.3629 |
1.4122 |
|
0.9639 |
3.3297 |
2.6228 |
2.6228 |
2.0893 |
2.0893 |
| H4 |
3.2018 |
1.9365 |
0.9639 |
| 4.0630 |
3.5054 |
3.5054 |
2.3231 |
2.3231 |
| H5 |
1.1004 |
2.1639 |
3.3297 |
4.0630 |
| 1.7869 |
1.7869 |
2.4939 |
2.4939 |
| H6 |
1.1006 |
2.1565 |
2.6228 |
3.5054 |
1.7869 |
| 1.7803 |
2.5061 |
3.0746 |
| H7 |
1.1006 |
2.1565 |
2.6228 |
3.5054 |
1.7869 |
1.7803 |
| 3.0746 |
2.5061 |
| H8 |
2.1550 |
1.1093 |
2.0893 |
2.3231 |
2.4939 |
2.5061 |
3.0746 |
| 1.7820 |
| H9 |
2.1550 |
1.1093 |
2.0893 |
2.3231 |
2.4939 |
3.0746 |
2.5061 |
1.7820 |
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Maximum atom distance is 4.0630Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.833 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.718 |
|
C1 |
C2 |
H9 |
109.718 |
|
C2 |
C1 |
H5 |
110.962 |
|
C2 |
C1 |
H6 |
110.354 |
|
C2 |
C1 |
H7 |
110.354 |
|
C2 |
O3 |
H4 |
107.677 |
|
O3 |
C2 |
H8 |
111.347 |
|
O3 |
C2 |
H9 |
111.347 |
|
H5 |
C1 |
H6 |
108.564 |
|
H5 |
C1 |
H7 |
108.564 |
|
H6 |
C1 |
H7 |
107.960 |
|
H8 |
C2 |
H9 |
106.878 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.