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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
MP2/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1970 |
-0.3701 |
0.0000 |
|
1.2187 |
-0.2907 |
0.0000 |
| C2 |
0.0000 |
0.5791 |
0.0000 |
|
-0.0380 |
0.5778 |
0.0000 |
| O3 |
-1.2081 |
-0.2708 |
0.0000 |
|
-1.1877 |
-0.3496 |
0.0000 |
| H4 |
-2.0146 |
0.2856 |
0.0000 |
|
-2.0290 |
0.1526 |
0.0000 |
| H5 |
2.1381 |
0.1971 |
0.0000 |
|
2.1206 |
0.3371 |
0.0000 |
| H6 |
1.1673 |
-1.0102 |
0.8900 |
|
1.2311 |
-0.9313 |
0.8900 |
| H7 |
1.1673 |
-1.0102 |
-0.8900 |
|
1.2311 |
-0.9313 |
-0.8900 |
| H8 |
0.0125 |
1.2253 |
0.8923 |
|
-0.0680 |
1.2234 |
0.8923 |
| H9 |
0.0125 |
1.2253 |
-0.8923 |
|
-0.0680 |
1.2234 |
-0.8923 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5276 |
2.4071 |
3.2778 |
1.0989 |
1.0966 |
1.0966 |
2.1782 |
2.1782 |
| C2 |
1.5276 |
|
1.4771 |
2.0358 |
2.1720 |
2.1634 |
2.1634 |
1.1018 |
1.1018 |
| O3 |
2.4071 |
1.4771 |
|
0.9798 |
3.3788 |
2.6422 |
2.6422 |
2.1270 |
2.1270 |
| H4 |
3.2778 |
2.0358 |
0.9798 |
| 4.1537 |
3.5490 |
3.5490 |
2.4059 |
2.4059 |
| H5 |
1.0989 |
2.1720 |
3.3788 |
4.1537 |
| 1.7866 |
1.7866 |
2.5243 |
2.5243 |
| H6 |
1.0966 |
2.1634 |
2.6422 |
3.5490 |
1.7866 |
| 1.7799 |
2.5161 |
3.0834 |
| H7 |
1.0966 |
2.1634 |
2.6422 |
3.5490 |
1.7866 |
1.7799 |
| 3.0834 |
2.5161 |
| H8 |
2.1782 |
1.1018 |
2.1270 |
2.4059 |
2.5243 |
2.5161 |
3.0834 |
| 1.7846 |
| H9 |
2.1782 |
1.1018 |
2.1270 |
2.4059 |
2.5243 |
3.0834 |
2.5161 |
1.7846 |
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Maximum atom distance is 4.1537Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
106.461 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.827 |
|
C1 |
C2 |
H9 |
110.827 |
|
C2 |
C1 |
H5 |
110.510 |
|
C2 |
C1 |
H6 |
109.966 |
|
C2 |
C1 |
H7 |
109.966 |
|
C2 |
O3 |
H4 |
110.274 |
|
O3 |
C2 |
H8 |
110.286 |
|
O3 |
C2 |
H9 |
110.286 |
|
H5 |
C1 |
H6 |
108.931 |
|
H5 |
C1 |
H7 |
108.931 |
|
H6 |
C1 |
H7 |
108.495 |
|
H8 |
C2 |
H9 |
108.166 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.