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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 CH3CHOHCH3 (Isopropyl alcohol)
1A C1
1910171554
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 INChIKey=KFZMGEQAYNKOFK-UHFFFAOYSA-N
MP2/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0388 |
0.3771 |
|
0.0096 |
0.0291 |
0.3778 |
| C2 |
-1.2269 |
-0.7582 |
-0.1069 |
|
1.0080 |
-1.0289 |
-0.1309 |
| C3 |
1.3189 |
-0.5903 |
-0.0899 |
|
-1.4224 |
-0.2530 |
-0.0947 |
| O4 |
-0.0053 |
1.3818 |
-0.1726 |
|
0.3380 |
1.3434 |
-0.1425 |
| H5 |
-0.0095 |
0.0963 |
1.4855 |
|
0.0334 |
0.0577 |
1.4872 |
| H6 |
-2.1678 |
-0.2761 |
0.2196 |
|
2.0376 |
-0.7950 |
0.2003 |
| H7 |
-1.2245 |
-0.8136 |
-1.2101 |
|
0.9915 |
-1.0571 |
-1.2349 |
| H8 |
-1.2107 |
-1.7853 |
0.3030 |
|
0.7450 |
-2.0308 |
0.2567 |
| H9 |
2.1726 |
0.0154 |
0.2582 |
|
-2.1047 |
0.5325 |
0.2718 |
| H10 |
1.4192 |
-1.6156 |
0.3083 |
|
-1.7665 |
-1.2327 |
0.2818 |
| H11 |
1.3407 |
-0.6293 |
-1.1933 |
|
-1.4537 |
-0.2608 |
-1.1985 |
| H12 |
-0.8296 |
1.8128 |
0.1279 |
|
1.2421 |
1.5562 |
0.1622 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5411 |
1.5341 |
1.4512 |
1.1100 |
2.1963 |
2.1783 |
2.1906 |
2.1759 |
2.1808 |
2.1703 |
1.9742 |
| C2 |
1.5411 |
| 2.5515 |
2.4651 |
2.1791 |
1.1065 |
1.1045 |
1.1060 |
3.5055 |
2.8124 |
2.7911 |
2.6121 |
| C3 |
1.5341 |
2.5515 |
| 2.3769 |
2.1721 |
3.5146 |
2.7881 |
2.8251 |
1.1031 |
1.1045 |
1.1043 |
3.2309 |
| O4 |
1.4512 |
2.4651 |
2.3769 |
| 2.0980 |
2.7530 |
2.7171 |
3.4220 |
2.6068 |
3.3533 |
2.6265 |
0.9775 |
| H5 |
1.1100 |
2.1791 |
2.1721 |
2.0980 |
| 2.5298 |
3.0936 |
2.5263 |
2.5048 |
2.5214 |
3.0864 |
2.3371 |
| H6 |
2.1963 |
1.1065 |
3.5146 |
2.7530 |
2.5298 |
| 1.7952 |
1.7892 |
4.3504 |
3.8300 |
3.7989 |
2.4824 |
| H7 |
2.1783 |
1.1045 |
2.7881 |
2.7171 |
3.0936 |
1.7952 |
| 1.7982 |
3.7925 |
3.1524 |
2.5719 |
2.9739 |
| H8 |
2.1906 |
1.1060 |
2.8251 |
3.4220 |
2.5263 |
1.7892 |
1.7982 |
| 3.8329 |
2.6354 |
3.1757 |
3.6225 |
| H9 |
2.1759 |
3.5055 |
1.1031 |
2.6068 |
2.5048 |
4.3504 |
3.7925 |
3.8329 |
| 1.7973 |
1.7930 |
3.5015 |
| H10 |
2.1808 |
2.8124 |
1.1045 |
3.3533 |
2.5214 |
3.8300 |
3.1524 |
2.6354 |
1.7973 |
| 1.7983 |
4.1041 |
| H11 |
2.1703 |
2.7911 |
1.1043 |
2.6265 |
3.0864 |
3.7989 |
2.5719 |
3.1757 |
1.7930 |
1.7983 |
| 3.5242 |
| H12 |
1.9742 |
2.6121 |
3.2309 |
0.9775 |
2.3371 |
2.4824 |
2.9739 |
3.6225 |
3.5015 |
4.1041 |
3.5242 |
|
Maximum atom distance is 4.3504Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.136 |
|
C2 |
C1 |
O4 |
110.901 |
|
C3 |
C1 |
O4 |
105.507 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.037 |
|
C1 |
C2 |
H7 |
109.744 |
|
C1 |
C2 |
H8 |
110.620 |
|
C1 |
C3 |
H9 |
110.123 |
|
C1 |
C3 |
H10 |
110.423 |
|
C1 |
C3 |
H11 |
109.613 |
|
C1 |
O4 |
H12 |
107.138 |
|
C2 |
C1 |
H5 |
109.491 |
|
C3 |
C1 |
H5 |
109.428 |
|
O4 |
C1 |
H5 |
109.282 |
|
H6 |
C2 |
H7 |
108.569 |
|
H6 |
C2 |
H8 |
107.930 |
|
H7 |
C2 |
H8 |
108.876 |
|
H9 |
C3 |
H10 |
109.007 |
|
H9 |
C3 |
H11 |
108.630 |
|
H10 |
C3 |
H11 |
109.009 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.