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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
HSEh1PBE/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0013 |
0.0304 |
0.3885 |
|
0.0067 |
0.0215 |
0.3891 |
| C2 |
-1.2227 |
-0.7415 |
-0.1104 |
|
1.0904 |
-0.9222 |
-0.1322 |
| C3 |
1.2970 |
-0.6011 |
-0.0940 |
|
-1.3757 |
-0.3872 |
-0.1000 |
| O4 |
0.0171 |
1.3793 |
-0.1643 |
|
0.2002 |
1.3680 |
-0.1352 |
| H5 |
-0.0081 |
0.0525 |
1.4906 |
|
0.0188 |
0.0184 |
1.4913 |
| H6 |
-2.1534 |
-0.2769 |
0.2400 |
|
2.0833 |
-0.6176 |
0.2233 |
| H7 |
-1.2213 |
-0.7373 |
-1.2055 |
|
1.0878 |
-0.8943 |
-1.2269 |
| H8 |
-1.2037 |
-1.7773 |
0.2454 |
|
0.9091 |
-1.9495 |
0.2019 |
| H9 |
2.1460 |
0.0048 |
0.2359 |
|
-2.1180 |
0.3376 |
0.2467 |
| H10 |
1.4035 |
-1.6190 |
0.2940 |
|
-1.6406 |
-1.3837 |
0.2670 |
| H11 |
1.2944 |
-0.6260 |
-1.1885 |
|
-1.3788 |
-0.3886 |
-1.1949 |
| H12 |
-0.8325 |
1.8179 |
0.0980 |
|
1.1086 |
1.6616 |
0.1320 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5286 |
1.5222 |
1.4579 |
1.1023 |
2.1791 |
2.1491 |
2.1758 |
2.1528 |
2.1686 |
2.1440 |
1.9926 |
| C2 |
1.5286 |
| 2.5237 |
2.4572 |
2.1608 |
1.0977 |
1.0951 |
1.0953 |
3.4677 |
2.7983 |
2.7407 |
2.5974 |
| C3 |
1.5222 |
2.5237 |
| 2.3590 |
2.1544 |
3.4817 |
2.7561 |
2.7843 |
1.0939 |
1.0945 |
1.0948 |
3.2285 |
| O4 |
1.4579 |
2.4572 |
2.3590 |
| 2.1212 |
2.7599 |
2.6641 |
3.4091 |
2.5655 |
3.3350 |
2.5887 |
0.9914 |
| H5 |
1.1023 |
2.1608 |
2.1544 |
2.1212 |
| 2.5050 |
3.0602 |
2.5156 |
2.4934 |
2.4937 |
3.0553 |
2.3949 |
| H6 |
2.1791 |
1.0977 |
3.4817 |
2.7599 |
2.5050 |
| 1.7806 |
1.7757 |
4.3086 |
3.8021 |
3.7483 |
2.4806 |
| H7 |
2.1491 |
1.0951 |
2.7561 |
2.6641 |
3.0602 |
1.7806 |
| 1.7852 |
3.7372 |
3.1489 |
2.5181 |
2.8947 |
| H8 |
2.1758 |
1.0953 |
2.7843 |
3.4091 |
2.5156 |
1.7757 |
1.7852 |
| 3.7942 |
2.6125 |
3.1019 |
3.6173 |
| H9 |
2.1528 |
3.4677 |
1.0939 |
2.5655 |
2.4934 |
4.3086 |
3.7372 |
3.7942 |
| 1.7864 |
1.7754 |
3.4896 |
| H10 |
2.1686 |
2.7983 |
1.0945 |
3.3350 |
2.4937 |
3.8021 |
3.1489 |
2.6125 |
1.7864 |
| 1.7877 |
4.1049 |
| H11 |
2.1440 |
2.7407 |
1.0948 |
2.5887 |
3.0553 |
3.7483 |
2.5181 |
3.1019 |
1.7754 |
1.7877 |
| 3.4859 |
| H12 |
1.9926 |
2.5974 |
3.2285 |
0.9914 |
2.3949 |
2.4806 |
2.8947 |
3.6173 |
3.4896 |
4.1049 |
3.4859 |
|
Maximum atom distance is 4.3086Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
111.626 |
|
C2 |
C1 |
O4 |
110.701 |
|
C3 |
C1 |
O4 |
104.650 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.072 |
|
C1 |
C2 |
H7 |
108.870 |
|
C1 |
C2 |
H8 |
110.955 |
|
C1 |
C3 |
H9 |
109.668 |
|
C1 |
C3 |
H10 |
110.882 |
|
C1 |
C3 |
H11 |
108.919 |
|
C1 |
O4 |
H12 |
107.353 |
|
C2 |
C1 |
H5 |
109.358 |
|
C3 |
C1 |
H5 |
109.300 |
|
O4 |
C1 |
H5 |
111.141 |
|
H6 |
C2 |
H7 |
108.587 |
|
H6 |
C2 |
H8 |
108.135 |
|
H7 |
C2 |
H8 |
109.173 |
|
H9 |
C3 |
H10 |
109.435 |
|
H9 |
C3 |
H11 |
108.418 |
|
H10 |
C3 |
H11 |
109.478 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.