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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 C3H7OH (1-Propanol)
1A C1
1910171554
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 INChIKey=BDERNNFJNOPAEC-UHFFFAOYSA-N
wB97X-D/Def2TZVPP
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.5397 |
-0.5132 |
0.1270 |
|
1.5539 |
-0.4570 |
0.1640 |
C2 |
-0.6324 |
0.6369 |
-0.2894 |
|
0.6151 |
0.6484 |
-0.3011 |
C3 |
0.7628 |
0.5378 |
0.2937 |
|
-0.7844 |
0.5209 |
0.2660 |
O4 |
1.3867 |
-0.6267 |
-0.2181 |
|
-1.3619 |
-0.6795 |
-0.2165 |
H5 |
-2.5320 |
-0.4091 |
-0.3124 |
|
2.5484 |
-0.3334 |
-0.2652 |
H6 |
-1.6562 |
-0.5443 |
1.2124 |
|
1.6556 |
-0.4498 |
1.2513 |
H7 |
-1.1244 |
-1.4681 |
-0.1924 |
|
1.1752 |
-1.4348 |
-0.1302 |
H8 |
-0.5496 |
0.6742 |
-1.3780 |
|
0.5469 |
0.6484 |
-1.3914 |
H9 |
-1.0638 |
1.5895 |
0.0278 |
|
1.0100 |
1.6245 |
-0.0088 |
H10 |
0.7008 |
0.4925 |
1.3888 |
|
-0.7368 |
0.5122 |
1.3628 |
H11 |
1.3392 |
1.4314 |
0.0273 |
|
-1.3861 |
1.3858 |
-0.0366 |
H12 |
2.2479 |
-0.7215 |
0.1839 |
|
-2.2252 |
-0.7905 |
0.1767 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.5230 |
2.5366 |
2.9489 |
1.0901 |
1.0921 |
1.0891 |
2.1576 |
2.1583 |
2.7611 |
3.4756 |
3.7938 |
C2 |
1.5230 |
|
1.5154 |
2.3830 |
2.1686 |
2.1677 |
2.1639 |
1.0924 |
1.0928 |
2.1481 |
2.1491 |
3.2196 |
C3 |
2.5366 |
1.5154 |
|
1.4168 |
3.4813 |
2.8048 |
2.7967 |
2.1297 |
2.1244 |
1.0978 |
1.0962 |
1.9502 |
O4 |
2.9489 |
2.3830 |
1.4168 |
| 3.9259 |
3.3634 |
2.6485 |
2.6052 |
3.3132 |
2.0749 |
2.0733 |
0.9551 |
H5 |
1.0901 |
2.1686 |
3.4813 |
3.9259 |
| 1.7636 |
1.7655 |
2.4977 |
2.5031 |
3.7626 |
4.2998 |
4.8157 |
H6 |
1.0921 |
2.1677 |
2.8048 |
3.3634 |
1.7636 |
| 1.7635 |
3.0691 |
2.5114 |
2.5810 |
3.7789 |
4.0412 |
H7 |
1.0891 |
2.1639 |
2.7967 |
2.6485 |
1.7655 |
1.7635 |
| 2.5150 |
3.0662 |
3.1105 |
3.8111 |
3.4744 |
H8 |
2.1576 |
1.0924 |
2.1297 |
2.6052 |
2.4977 |
3.0691 |
2.5150 |
| 1.7546 |
3.0416 |
2.4730 |
3.4948 |
H9 |
2.1583 |
1.0928 |
2.1244 |
3.3132 |
2.5031 |
2.5114 |
3.0662 |
1.7546 |
| 2.4838 |
2.4081 |
4.0413 |
H10 |
2.7611 |
2.1481 |
1.0978 |
2.0749 |
3.7626 |
2.5810 |
3.1105 |
3.0416 |
2.4838 |
| 1.7728 |
2.3063 |
H11 |
3.4756 |
2.1491 |
1.0962 |
2.0733 |
4.2998 |
3.7789 |
3.8111 |
2.4730 |
2.4081 |
1.7728 |
| 2.3421 |
H12 |
3.7938 |
3.2196 |
1.9502 |
0.9551 |
4.8157 |
4.0412 |
3.4744 |
3.4948 |
4.0413 |
2.3063 |
2.3421 |
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Maximum atom distance is 4.8157Å
between atoms H5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
113.199 |
|
C2 |
C3 |
O4 |
108.678 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
110.079 |
|
C1 |
C2 |
H9 |
110.109 |
C2 |
C1 |
H5 |
111.093 |
|
C2 |
C1 |
H6 |
110.898 |
C2 |
C1 |
H7 |
110.779 |
|
C2 |
C3 |
H10 |
109.540 |
C2 |
C3 |
H11 |
109.708 |
|
C3 |
C2 |
H8 |
108.415 |
C3 |
C2 |
H9 |
107.985 |
|
C3 |
O4 |
H12 |
109.067 |
O4 |
C3 |
H10 |
110.563 |
|
O4 |
C3 |
H11 |
110.535 |
H5 |
C1 |
H6 |
107.831 |
|
H5 |
C1 |
H7 |
108.219 |
H6 |
C1 |
H7 |
107.892 |
|
H8 |
C2 |
H9 |
106.827 |
H10 |
C3 |
H11 |
107.806 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.