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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
B3LYP/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.5443 |
-0.5158 |
0.1290 |
|
-1.5277 |
-0.5645 |
0.1233 |
C2 |
-0.6348 |
0.6435 |
-0.2884 |
|
-0.6522 |
0.6135 |
-0.3140 |
C3 |
0.7718 |
0.5446 |
0.2909 |
|
0.7489 |
0.5783 |
0.2857 |
O4 |
1.3832 |
-0.6388 |
-0.2180 |
|
1.4068 |
-0.5969 |
-0.1827 |
H5 |
-2.5383 |
-0.4207 |
-0.3223 |
|
-2.5180 |
-0.5156 |
-0.3431 |
H6 |
-1.6731 |
-0.5434 |
1.2185 |
|
-1.6704 |
-0.5671 |
1.2114 |
H7 |
-1.1161 |
-1.4729 |
-0.1825 |
|
-1.0631 |
-1.5145 |
-0.1564 |
H8 |
-0.5533 |
0.6803 |
-1.3824 |
|
-0.5569 |
0.6235 |
-1.4074 |
H9 |
-1.0691 |
1.6010 |
0.0298 |
|
-1.1229 |
1.5638 |
-0.0277 |
H10 |
0.7181 |
0.5173 |
1.3927 |
|
0.6811 |
0.5788 |
1.3870 |
H11 |
1.3532 |
1.4385 |
0.0110 |
|
1.3036 |
1.4836 |
-0.0111 |
H12 |
2.2573 |
-0.7234 |
0.1910 |
|
2.2776 |
-0.6405 |
0.2396 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.5315 |
2.5525 |
2.9506 |
1.0958 |
1.0974 |
1.0938 |
2.1672 |
2.1718 |
2.7898 |
3.4970 |
3.8078 |
C2 |
1.5315 |
|
1.5244 |
2.3920 |
2.1811 |
2.1811 |
2.1730 |
1.0976 |
1.0985 |
2.1616 |
2.1619 |
3.2346 |
C3 |
2.5525 |
1.5244 |
|
1.4259 |
3.5021 |
2.8323 |
2.8033 |
2.1387 |
2.1385 |
1.1035 |
1.1024 |
1.9556 |
O4 |
2.9506 |
2.3920 |
1.4259 |
| 3.9290 |
3.3784 |
2.6350 |
2.6164 |
3.3305 |
2.0912 |
2.0901 |
0.9688 |
H5 |
1.0958 |
2.1811 |
3.5021 |
3.9290 |
| 1.7713 |
1.7747 |
2.5052 |
2.5239 |
3.7981 |
4.3257 |
4.8325 |
H6 |
1.0974 |
2.1811 |
2.8323 |
3.3784 |
1.7713 |
| 1.7712 |
3.0847 |
2.5251 |
2.6217 |
3.8137 |
4.0665 |
H7 |
1.0938 |
2.1730 |
2.8033 |
2.6350 |
1.7747 |
1.7712 |
| 2.5283 |
3.0816 |
3.1315 |
3.8224 |
3.4758 |
H8 |
2.1672 |
1.0976 |
2.1387 |
2.6164 |
2.5052 |
3.0847 |
2.5283 |
| 1.7630 |
3.0568 |
2.4801 |
3.5136 |
H9 |
2.1718 |
1.0985 |
2.1385 |
3.3305 |
2.5239 |
2.5251 |
3.0816 |
1.7630 |
| 2.4952 |
2.4278 |
4.0612 |
H10 |
2.7898 |
2.1616 |
1.1035 |
2.0912 |
3.7981 |
2.6217 |
3.1315 |
3.0568 |
2.4952 |
| 1.7779 |
2.3135 |
H11 |
3.4970 |
2.1619 |
1.1024 |
2.0901 |
4.3257 |
3.8137 |
3.8224 |
2.4801 |
2.4278 |
1.7779 |
| 2.3502 |
H12 |
3.8078 |
3.2346 |
1.9556 |
0.9688 |
4.8325 |
4.0665 |
3.4758 |
3.5136 |
4.0612 |
2.3135 |
2.3502 |
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Maximum atom distance is 4.8325Å
between atoms H5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
113.287 |
|
C2 |
C3 |
O4 |
108.292 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
109.941 |
|
C1 |
C2 |
H9 |
110.250 |
C2 |
C1 |
H5 |
111.148 |
|
C2 |
C1 |
H6 |
111.052 |
C2 |
C1 |
H7 |
110.625 |
|
C2 |
C3 |
H10 |
109.641 |
C2 |
C3 |
H11 |
109.727 |
|
C3 |
C2 |
H8 |
108.200 |
C3 |
C2 |
H9 |
108.136 |
|
C3 |
O4 |
H12 |
107.976 |
O4 |
C3 |
H10 |
110.895 |
|
O4 |
C3 |
H11 |
110.869 |
H5 |
C1 |
H6 |
107.734 |
|
H5 |
C1 |
H7 |
108.292 |
H6 |
C1 |
H7 |
107.859 |
|
H8 |
C2 |
H9 |
106.791 |
H10 |
C3 |
H11 |
107.411 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.