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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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Geometry for CH3CHOH (1-hydroxy-ethyl radical)
2A C1
1910171554
InChI=1S/C2H5O/c1-2-3/h2-3H,1H3 INChIKey=GAWIXWVDTYZWAW-UHFFFAOYSA-N
B3PW91/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0948 |
0.5021 |
-0.0998 |
|
0.1148 |
0.5020 |
-0.0767 |
| C2 |
1.2264 |
-0.1614 |
0.0112 |
|
-1.2318 |
-0.1132 |
0.0027 |
| O3 |
-1.1663 |
-0.3407 |
0.0226 |
|
1.1519 |
-0.3872 |
0.0081 |
| H4 |
-0.2324 |
1.5249 |
0.2511 |
|
0.2916 |
1.5014 |
0.3209 |
| H5 |
1.2915 |
-1.0147 |
-0.6740 |
|
-1.3287 |
-0.9310 |
-0.7210 |
| H6 |
2.0262 |
0.5413 |
-0.2390 |
|
-2.0026 |
0.6312 |
-0.2158 |
| H7 |
1.4277 |
-0.5489 |
1.0242 |
|
-1.4510 |
-0.5383 |
0.9967 |
| H8 |
-1.9723 |
0.1795 |
-0.0116 |
|
1.9779 |
0.1018 |
-0.0016 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4825 |
1.3687 |
1.0901 |
2.1336 |
2.1259 |
2.1647 |
1.9070 |
| C2 |
1.4825 |
| 2.3993 |
2.2425 |
1.0963 |
1.0937 |
1.1031 |
3.2168 |
| O3 |
1.3687 |
2.3993 |
| 2.0988 |
2.6420 |
3.3224 |
2.7884 |
0.9600 |
| H4 |
1.0901 |
2.2425 |
2.0988 |
| 3.1028 |
2.5118 |
2.7666 |
2.2150 |
| H5 |
2.1336 |
1.0963 |
2.6420 |
3.1028 |
| 1.7748 |
1.7663 |
3.5380 |
| H6 |
2.1259 |
1.0937 |
3.3224 |
2.5118 |
1.7748 |
| 1.7727 |
4.0213 |
| H7 |
2.1647 |
1.1031 |
2.7884 |
2.7666 |
1.7663 |
1.7727 |
| 3.6281 |
| H8 |
1.9070 |
3.2168 |
0.9600 |
2.2150 |
3.5380 |
4.0213 |
3.6281 |
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Maximum atom distance is 4.0213Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
114.541 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.760 |
|
C1 |
C2 |
H6 |
110.309 |
|
C1 |
C2 |
H7 |
112.868 |
|
C1 |
O3 |
H8 |
108.687 |
|
C2 |
C1 |
H4 |
120.548 |
|
O3 |
C1 |
H4 |
116.753 |
|
H5 |
C2 |
H6 |
108.276 |
|
H5 |
C2 |
H7 |
106.842 |
|
H6 |
C2 |
H7 |
107.596 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.