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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
B3LYP/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0888 |
0.5047 |
-0.0956 |
|
0.1088 |
0.5047 |
-0.0724 |
| C2 |
1.2281 |
-0.1639 |
0.0104 |
|
-1.2336 |
-0.1157 |
0.0020 |
| O3 |
-1.1703 |
-0.3395 |
0.0221 |
|
1.1560 |
-0.3859 |
0.0075 |
| H4 |
-0.2307 |
1.5279 |
0.2411 |
|
0.2900 |
1.5050 |
0.3107 |
| H5 |
1.3036 |
-0.9936 |
-0.6983 |
|
-1.3399 |
-0.9087 |
-0.7438 |
| H6 |
2.0298 |
0.5443 |
-0.2051 |
|
-2.0063 |
0.6325 |
-0.1816 |
| H7 |
1.4092 |
-0.5799 |
1.0135 |
|
-1.4335 |
-0.5696 |
0.9850 |
| H8 |
-1.9855 |
0.1721 |
-0.0169 |
|
1.9907 |
0.0945 |
-0.0076 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4807 |
1.3771 |
1.0864 |
2.1324 |
2.1218 |
2.1566 |
1.9272 |
| C2 |
1.4807 |
| 2.4049 |
2.2457 |
1.0938 |
1.0912 |
1.1010 |
3.2312 |
| O3 |
1.3771 |
2.4049 |
| 2.1018 |
2.6584 |
3.3277 |
2.7739 |
0.9632 |
| H4 |
1.0864 |
2.2457 |
2.1018 |
| 3.0975 |
2.5053 |
2.7801 |
2.2324 |
| H5 |
2.1324 |
1.0938 |
2.6584 |
3.0975 |
| 1.7708 |
1.7643 |
3.5555 |
| H6 |
2.1218 |
1.0912 |
3.3277 |
2.5053 |
1.7708 |
| 1.7703 |
4.0369 |
| H7 |
2.1566 |
1.1010 |
2.7739 |
2.7801 |
1.7643 |
1.7703 |
| 3.6265 |
| H8 |
1.9272 |
3.2312 |
0.9632 |
2.2324 |
3.5555 |
4.0369 |
3.6265 |
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Maximum atom distance is 4.0369Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
114.553 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.950 |
|
C1 |
C2 |
H6 |
110.257 |
|
C1 |
C2 |
H7 |
112.468 |
|
C1 |
O3 |
H8 |
109.606 |
|
C2 |
C1 |
H4 |
121.283 |
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O3 |
C1 |
H4 |
116.632 |
|
H5 |
C2 |
H6 |
108.279 |
|
H5 |
C2 |
H7 |
106.996 |
|
H6 |
C2 |
H7 |
107.718 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.