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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
B1B95/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1609 |
-0.4119 |
0.0000 |
|
-1.1986 |
0.2844 |
0.0000 |
| C2 |
0.0000 |
0.5512 |
0.0000 |
|
0.0594 |
-0.5480 |
0.0000 |
| O3 |
-1.1891 |
-0.2086 |
0.0000 |
|
1.1597 |
0.3356 |
0.0000 |
| H4 |
-1.9307 |
0.4048 |
0.0000 |
|
1.9631 |
-0.1943 |
0.0000 |
| H5 |
2.1177 |
0.1263 |
0.0000 |
|
-2.0917 |
-0.3538 |
0.0000 |
| H6 |
1.1223 |
-1.0562 |
0.8881 |
|
-1.2296 |
0.9291 |
0.8881 |
| H7 |
1.1223 |
-1.0562 |
-0.8881 |
|
-1.2296 |
0.9291 |
-0.8881 |
| H8 |
0.0579 |
1.2073 |
0.8889 |
|
0.0725 |
-1.2065 |
0.8889 |
| H9 |
0.0579 |
1.2073 |
-0.8889 |
|
0.0725 |
-1.2065 |
-0.8889 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5084 |
2.3588 |
3.1977 |
1.0977 |
1.0978 |
1.0978 |
2.1514 |
2.1514 |
| C2 |
1.5084 |
|
1.4111 |
1.9363 |
2.1599 |
2.1521 |
2.1521 |
1.1063 |
1.1063 |
| O3 |
2.3588 |
1.4111 |
|
0.9624 |
3.3237 |
2.6172 |
2.6172 |
2.0857 |
2.0857 |
| H4 |
3.1977 |
1.9363 |
0.9624 |
| 4.0580 |
3.4991 |
3.4991 |
2.3214 |
2.3214 |
| H5 |
1.0977 |
2.1599 |
3.3237 |
4.0580 |
| 1.7826 |
1.7826 |
2.4902 |
2.4902 |
| H6 |
1.0978 |
2.1521 |
2.6172 |
3.4991 |
1.7826 |
| 1.7761 |
2.5012 |
3.0681 |
| H7 |
1.0978 |
2.1521 |
2.6172 |
3.4991 |
1.7826 |
1.7761 |
| 3.0681 |
2.5012 |
| H8 |
2.1514 |
1.1063 |
2.0857 |
2.3214 |
2.4902 |
2.5012 |
3.0681 |
| 1.7777 |
| H9 |
2.1514 |
1.1063 |
2.0857 |
2.3214 |
2.4902 |
3.0681 |
2.5012 |
1.7777 |
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Maximum atom distance is 4.0580Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.745 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.777 |
|
C1 |
C2 |
H9 |
109.777 |
|
C2 |
C1 |
H5 |
110.964 |
|
C2 |
C1 |
H6 |
110.340 |
|
C2 |
C1 |
H7 |
110.340 |
|
C2 |
O3 |
H4 |
107.828 |
|
O3 |
C2 |
H8 |
111.312 |
|
O3 |
C2 |
H9 |
111.312 |
|
H5 |
C1 |
H6 |
108.567 |
|
H5 |
C1 |
H7 |
108.567 |
|
H6 |
C1 |
H7 |
107.982 |
|
H8 |
C2 |
H9 |
106.921 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.