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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
QCISD/3-21G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.5025 |
-0.5485 |
0.1404 |
|
1.5183 |
-0.4914 |
0.1772 |
C2 |
-0.6497 |
0.6729 |
-0.2990 |
|
0.6304 |
0.6856 |
-0.3111 |
C3 |
0.7705 |
0.5919 |
0.2961 |
|
-0.7945 |
0.5735 |
0.2674 |
O4 |
1.3467 |
-0.6632 |
-0.2255 |
|
-1.3197 |
-0.7162 |
-0.2227 |
H5 |
-2.4875 |
-0.5412 |
-0.3472 |
|
2.5093 |
-0.4647 |
-0.2974 |
H6 |
-1.6527 |
-0.5366 |
1.2310 |
|
1.6524 |
-0.4410 |
1.2688 |
H7 |
-0.9648 |
-1.4640 |
-0.1307 |
|
1.0163 |
-1.4328 |
-0.0726 |
H8 |
-0.5567 |
0.6856 |
-1.3944 |
|
0.5527 |
0.6617 |
-1.4074 |
H9 |
-1.1218 |
1.6148 |
0.0192 |
|
1.0652 |
1.6527 |
-0.0160 |
H10 |
0.7081 |
0.5825 |
1.3985 |
|
-0.7476 |
0.5999 |
1.3703 |
H11 |
1.3661 |
1.4687 |
-0.0108 |
|
-1.4154 |
1.4193 |
-0.0743 |
H12 |
2.2269 |
-0.8013 |
0.2137 |
|
-2.2008 |
-0.8713 |
0.2090 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.5531 |
2.5478 |
2.8749 |
1.0991 |
1.1009 |
1.0958 |
2.1848 |
2.1999 |
2.7836 |
3.5101 |
3.7387 |
C2 |
1.5531 |
|
1.5419 |
2.4034 |
2.2031 |
2.1931 |
2.1665 |
1.0994 |
1.1006 |
2.1756 |
2.1863 |
3.2727 |
C3 |
2.5478 |
1.5419 |
|
1.4763 |
3.5089 |
2.8318 |
2.7240 |
2.1512 |
2.1687 |
1.1042 |
1.1035 |
2.0171 |
O4 |
2.8749 |
2.4034 |
1.4763 |
| 3.8381 |
3.3368 |
2.4481 |
2.6093 |
3.3679 |
2.1441 |
2.1428 |
0.9933 |
H5 |
1.0991 |
2.2031 |
3.5089 |
3.8381 |
| 1.7854 |
1.7936 |
2.5158 |
2.5783 |
3.8108 |
4.3592 |
4.7547 |
H6 |
1.1009 |
2.1931 |
2.8318 |
3.3368 |
1.7854 |
| 1.7854 |
3.0964 |
2.5256 |
2.6180 |
3.8310 |
4.0195 |
H7 |
1.0958 |
2.1665 |
2.7240 |
2.4481 |
1.7936 |
1.7854 |
| 2.5266 |
3.0864 |
3.0537 |
3.7481 |
3.2779 |
H8 |
2.1848 |
1.0994 |
2.1512 |
2.6093 |
2.5158 |
3.0964 |
2.5266 |
| 1.7835 |
3.0676 |
2.4949 |
3.5419 |
H9 |
2.1999 |
1.1006 |
2.1687 |
3.3679 |
2.5783 |
2.5256 |
3.0864 |
1.7835 |
| 2.5132 |
2.4923 |
4.1338 |
H10 |
2.7836 |
2.1756 |
1.1042 |
2.1441 |
3.8108 |
2.6180 |
3.0537 |
3.0676 |
2.5132 |
| 1.7900 |
2.3717 |
H11 |
3.5101 |
2.1863 |
1.1035 |
2.1428 |
4.3592 |
3.8310 |
3.7481 |
2.4949 |
2.4923 |
1.7900 |
| 2.4381 |
H12 |
3.7387 |
3.2727 |
2.0171 |
0.9933 |
4.7547 |
4.0195 |
3.2779 |
3.5419 |
4.1338 |
2.3717 |
2.4381 |
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Maximum atom distance is 4.7547Å
between atoms H5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
110.808 |
|
C2 |
C3 |
O4 |
105.532 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
109.722 |
|
C1 |
C2 |
H9 |
110.839 |
C2 |
C1 |
H5 |
111.179 |
|
C2 |
C1 |
H6 |
110.283 |
C2 |
C1 |
H7 |
108.514 |
|
C2 |
C3 |
H10 |
109.495 |
C2 |
C3 |
H11 |
110.370 |
|
C3 |
C2 |
H8 |
107.892 |
C3 |
C2 |
H9 |
109.170 |
|
C3 |
O4 |
H12 |
107.924 |
O4 |
C3 |
H10 |
111.566 |
|
O4 |
C3 |
H11 |
111.507 |
H5 |
C1 |
H6 |
108.494 |
|
H5 |
C1 |
H7 |
109.603 |
H6 |
C1 |
H7 |
108.734 |
|
H8 |
C2 |
H9 |
108.328 |
H10 |
C3 |
H11 |
108.352 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.