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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 C3H7OH (1-Propanol)
1A C1
1910171554
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 INChIKey=BDERNNFJNOPAEC-UHFFFAOYSA-N
MP2/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.5131 |
-0.5196 |
0.1302 |
|
-1.4958 |
-0.5687 |
0.1247 |
| C2 |
-0.6308 |
0.6520 |
-0.2891 |
|
-0.6490 |
0.6216 |
-0.3148 |
| C3 |
0.7665 |
0.5476 |
0.2924 |
|
0.7430 |
0.5818 |
0.2873 |
| O4 |
1.3503 |
-0.6406 |
-0.2203 |
|
1.3747 |
-0.5985 |
-0.1854 |
| H5 |
-2.5074 |
-0.4459 |
-0.3122 |
|
-2.4858 |
-0.5418 |
-0.3323 |
| H6 |
-1.6304 |
-0.5470 |
1.2159 |
|
-1.6270 |
-0.5712 |
1.2092 |
| H7 |
-1.0642 |
-1.4612 |
-0.1833 |
|
-1.0103 |
-1.5019 |
-0.1573 |
| H8 |
-0.5451 |
0.6882 |
-1.3782 |
|
-0.5496 |
0.6317 |
-1.4033 |
| H9 |
-1.0722 |
1.5995 |
0.0321 |
|
-1.1274 |
1.5612 |
-0.0252 |
| H10 |
0.7079 |
0.5174 |
1.3890 |
|
0.6703 |
0.5787 |
1.3834 |
| H11 |
1.3579 |
1.4290 |
0.0138 |
|
1.3072 |
1.4756 |
-0.0074 |
| H12 |
2.2150 |
-0.7359 |
0.1845 |
|
2.2365 |
-0.6526 |
0.2329 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5255 |
2.5224 |
2.8874 |
1.0907 |
1.0923 |
1.0892 |
2.1613 |
2.1668 |
2.7555 |
3.4719 |
3.7348 |
| C2 |
1.5255 |
|
1.5171 |
2.3665 |
2.1744 |
2.1684 |
2.1598 |
1.0930 |
1.0935 |
2.1509 |
2.1565 |
3.2015 |
| C3 |
2.5224 |
1.5171 |
|
1.4197 |
3.4744 |
2.7922 |
2.7592 |
2.1287 |
2.1343 |
1.0985 |
1.0974 |
1.9384 |
| O4 |
2.8874 |
2.3665 |
1.4197 |
| 3.8637 |
3.3100 |
2.5505 |
2.5883 |
3.3091 |
2.0840 |
2.0828 |
0.9595 |
| H5 |
1.0907 |
2.1744 |
3.4744 |
3.8637 |
| 1.7648 |
1.7692 |
2.5046 |
2.5224 |
3.7630 |
4.3084 |
4.7573 |
| H6 |
1.0923 |
2.1684 |
2.7922 |
3.3100 |
1.7648 |
| 1.7646 |
3.0713 |
2.5141 |
2.5749 |
3.7788 |
3.9858 |
| H7 |
1.0892 |
2.1598 |
2.7592 |
2.5505 |
1.7692 |
1.7646 |
| 2.5134 |
3.0683 |
3.0866 |
3.7761 |
3.3786 |
| H8 |
2.1613 |
1.0930 |
2.1287 |
2.5883 |
2.5046 |
3.0713 |
2.5134 |
| 1.7599 |
3.0425 |
2.4715 |
3.4769 |
| H9 |
2.1668 |
1.0935 |
2.1343 |
3.3091 |
2.5224 |
2.5141 |
3.0683 |
1.7599 |
| 2.4862 |
2.4361 |
4.0352 |
| H10 |
2.7555 |
2.1509 |
1.0985 |
2.0840 |
3.7630 |
2.5749 |
3.0866 |
3.0425 |
2.4862 |
| 1.7733 |
2.3006 |
| H11 |
3.4719 |
2.1565 |
1.0974 |
2.0828 |
4.3084 |
3.7788 |
3.7761 |
2.4715 |
2.4361 |
1.7733 |
| 2.3347 |
| H12 |
3.7348 |
3.2015 |
1.9384 |
0.9595 |
4.7573 |
3.9858 |
3.3786 |
3.4769 |
4.0352 |
2.3006 |
2.3347 |
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Maximum atom distance is 4.7573Å
between atoms H5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.994 |
|
C2 |
C3 |
O4 |
107.331 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.158 |
|
C1 |
C2 |
H9 |
110.565 |
|
C2 |
C1 |
H5 |
111.338 |
|
C2 |
C1 |
H6 |
110.764 |
|
C2 |
C1 |
H7 |
110.270 |
|
C2 |
C3 |
H10 |
109.596 |
|
C2 |
C3 |
H11 |
110.108 |
|
C3 |
C2 |
H8 |
108.183 |
|
C3 |
C2 |
H9 |
108.591 |
|
C3 |
O4 |
H12 |
107.539 |
|
O4 |
C3 |
H10 |
111.061 |
|
O4 |
C3 |
H11 |
111.036 |
|
H5 |
C1 |
H6 |
107.879 |
|
H5 |
C1 |
H7 |
108.503 |
|
H6 |
C1 |
H7 |
107.977 |
|
H8 |
C2 |
H9 |
107.196 |
|
H10 |
C3 |
H11 |
107.716 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.