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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
BLYP/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.5064 |
-0.5484 |
0.1416 |
|
-1.4880 |
-0.5982 |
0.1348 |
| C2 |
-0.6514 |
0.6720 |
-0.2988 |
|
-0.6702 |
0.6402 |
-0.3257 |
| C3 |
0.7727 |
0.5933 |
0.2946 |
|
0.7466 |
0.6281 |
0.2896 |
| O4 |
1.3506 |
-0.6665 |
-0.2290 |
|
1.3767 |
-0.6233 |
-0.1920 |
| H5 |
-2.4807 |
-0.5625 |
-0.3735 |
|
-2.4533 |
-0.6607 |
-0.3935 |
| H6 |
-1.6873 |
-0.5221 |
1.2307 |
|
-1.6861 |
-0.5500 |
1.2201 |
| H7 |
-0.9484 |
-1.4646 |
-0.0997 |
|
-0.8942 |
-1.4998 |
-0.0742 |
| H8 |
-0.5587 |
0.6834 |
-1.3983 |
|
-0.5614 |
0.6262 |
-1.4237 |
| H9 |
-1.1203 |
1.6204 |
0.0171 |
|
-1.1772 |
1.5790 |
-0.0418 |
| H10 |
0.7073 |
0.5941 |
1.4030 |
|
0.6645 |
0.6555 |
1.3966 |
| H11 |
1.3617 |
1.4811 |
-0.0159 |
|
1.3084 |
1.5281 |
-0.0360 |
| H12 |
2.2321 |
-0.7994 |
0.2435 |
|
2.2551 |
-0.7122 |
0.2962 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5538 |
2.5536 |
2.8834 |
1.1022 |
1.1043 |
1.0996 |
2.1878 |
2.2064 |
2.7923 |
3.5171 |
3.7483 |
| C2 |
1.5538 |
|
1.5447 |
2.4092 |
2.2082 |
2.1996 |
2.1663 |
1.1035 |
1.1041 |
2.1790 |
2.1879 |
3.2823 |
| C3 |
2.5536 |
1.5447 |
|
1.4816 |
3.5166 |
2.8586 |
2.7115 |
2.1556 |
2.1714 |
1.1103 |
1.1098 |
2.0179 |
| O4 |
2.8834 |
2.4092 |
1.4816 |
| 3.8355 |
3.3735 |
2.4370 |
2.6144 |
3.3757 |
2.1602 |
2.1581 |
1.0089 |
| H5 |
1.1022 |
2.2082 |
3.5166 |
3.8355 |
| 1.7901 |
1.7991 |
2.5093 |
2.6016 |
3.8285 |
4.3667 |
4.7589 |
| H6 |
1.1043 |
2.1996 |
2.8586 |
3.3735 |
1.7901 |
| 1.7901 |
3.1045 |
2.5267 |
2.6476 |
3.8553 |
4.0513 |
| H7 |
1.0996 |
2.1663 |
2.7115 |
2.4370 |
1.7991 |
1.7901 |
| 2.5400 |
3.0920 |
3.0394 |
3.7444 |
3.2673 |
| H8 |
2.1878 |
1.1035 |
2.1556 |
2.6144 |
2.5093 |
3.1045 |
2.5400 |
| 1.7879 |
3.0754 |
2.4971 |
3.5612 |
| H9 |
2.2064 |
1.1041 |
2.1714 |
3.3757 |
2.6016 |
2.5267 |
3.0920 |
1.7879 |
| 2.5127 |
2.4861 |
4.1406 |
| H10 |
2.7923 |
2.1790 |
1.1103 |
2.1602 |
3.8285 |
2.6476 |
3.0394 |
3.0754 |
2.5127 |
| 1.7967 |
2.3688 |
| H11 |
3.5171 |
2.1879 |
1.1098 |
2.1581 |
4.3667 |
3.8553 |
3.7444 |
2.4971 |
2.4861 |
1.7967 |
| 2.4546 |
| H12 |
3.7483 |
3.2823 |
2.0179 |
1.0089 |
4.7589 |
4.0513 |
3.2673 |
3.5612 |
4.1406 |
2.3688 |
2.4546 |
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Maximum atom distance is 4.7589Å
between atoms H5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.999 |
|
C2 |
C3 |
O4 |
105.499 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.676 |
|
C1 |
C2 |
H9 |
111.090 |
|
C2 |
C1 |
H5 |
111.348 |
|
C2 |
C1 |
H6 |
110.547 |
|
C2 |
C1 |
H7 |
108.237 |
|
C2 |
C3 |
H10 |
109.217 |
|
C2 |
C3 |
H11 |
109.940 |
|
C3 |
C2 |
H8 |
107.810 |
|
C3 |
C2 |
H9 |
108.990 |
|
C3 |
O4 |
H12 |
106.697 |
|
O4 |
C3 |
H10 |
112.112 |
|
O4 |
C3 |
H11 |
111.979 |
|
H5 |
C1 |
H6 |
108.445 |
|
H5 |
C1 |
H7 |
109.592 |
|
H6 |
C1 |
H7 |
108.631 |
|
H8 |
C2 |
H9 |
108.175 |
|
H10 |
C3 |
H11 |
108.056 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.