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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
TPSSh/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.5349 |
-0.5177 |
0.1303 |
|
1.5492 |
-0.4612 |
0.1678 |
| C2 |
-0.6337 |
0.6480 |
-0.2891 |
|
0.6160 |
0.6593 |
-0.3015 |
| C3 |
0.7721 |
0.5471 |
0.2927 |
|
-0.7940 |
0.5298 |
0.2642 |
| O4 |
1.3720 |
-0.6394 |
-0.2222 |
|
-1.3466 |
-0.6921 |
-0.2197 |
| H5 |
-2.5225 |
-0.4416 |
-0.3354 |
|
2.5404 |
-0.3669 |
-0.2867 |
| H6 |
-1.6764 |
-0.5326 |
1.2174 |
|
1.6752 |
-0.4365 |
1.2567 |
| H7 |
-1.0860 |
-1.4699 |
-0.1639 |
|
1.1365 |
-1.4370 |
-0.1012 |
| H8 |
-0.5505 |
0.6822 |
-1.3821 |
|
0.5477 |
0.6556 |
-1.3960 |
| H9 |
-1.0702 |
1.6029 |
0.0288 |
|
1.0158 |
1.6381 |
-0.0090 |
| H10 |
0.7183 |
0.5147 |
1.3936 |
|
-0.7553 |
0.5347 |
1.3662 |
| H11 |
1.3589 |
1.4367 |
0.0138 |
|
-1.4060 |
1.3898 |
-0.0514 |
| H12 |
2.2316 |
-0.7414 |
0.2017 |
|
-2.2084 |
-0.8093 |
0.1955 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5319 |
2.5460 |
2.9307 |
1.0946 |
1.0964 |
1.0931 |
2.1670 |
2.1733 |
2.7818 |
3.4939 |
3.7737 |
| C2 |
1.5319 |
|
1.5248 |
2.3843 |
2.1810 |
2.1796 |
2.1693 |
1.0967 |
1.0970 |
2.1626 |
2.1644 |
3.2219 |
| C3 |
2.5460 |
1.5248 |
|
1.4257 |
3.4966 |
2.8312 |
2.7801 |
2.1383 |
2.1397 |
1.1027 |
1.1016 |
1.9489 |
| O4 |
2.9307 |
2.3843 |
1.4257 |
| 3.9011 |
3.3729 |
2.5952 |
2.6054 |
3.3249 |
2.0904 |
2.0895 |
0.9638 |
| H5 |
1.0946 |
2.1810 |
3.4966 |
3.9011 |
| 1.7707 |
1.7749 |
2.4994 |
2.5342 |
3.7956 |
4.3262 |
4.7937 |
| H6 |
1.0964 |
2.1796 |
2.8312 |
3.3729 |
1.7707 |
| 1.7706 |
3.0823 |
2.5181 |
2.6197 |
3.8132 |
4.0432 |
| H7 |
1.0931 |
2.1693 |
2.7801 |
2.5952 |
1.7749 |
1.7706 |
| 2.5303 |
3.0789 |
3.1016 |
3.8023 |
3.4162 |
| H8 |
2.1670 |
1.0967 |
2.1383 |
2.6054 |
2.4994 |
3.0823 |
2.5303 |
| 1.7630 |
3.0565 |
2.4827 |
3.5035 |
| H9 |
2.1733 |
1.0970 |
2.1397 |
3.3249 |
2.5342 |
2.5181 |
3.0789 |
1.7630 |
| 2.4991 |
2.4349 |
4.0530 |
| H10 |
2.7818 |
2.1626 |
1.1027 |
2.0904 |
3.7956 |
2.6197 |
3.1016 |
3.0565 |
2.4991 |
| 1.7788 |
2.2996 |
| H11 |
3.4939 |
2.1644 |
1.1016 |
2.0895 |
4.3262 |
3.8132 |
3.8023 |
2.4827 |
2.4349 |
1.7788 |
| 2.3538 |
| H12 |
3.7737 |
3.2219 |
1.9489 |
0.9638 |
4.7937 |
4.0432 |
3.4162 |
3.5035 |
4.0530 |
2.2996 |
2.3538 |
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Maximum atom distance is 4.7937Å
between atoms H5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.802 |
|
C2 |
C3 |
O4 |
107.773 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.950 |
|
C1 |
C2 |
H9 |
110.426 |
|
C2 |
C1 |
H5 |
111.189 |
|
C2 |
C1 |
H6 |
110.963 |
|
C2 |
C1 |
H7 |
110.344 |
|
C2 |
C3 |
H10 |
109.750 |
|
C2 |
C3 |
H11 |
109.946 |
|
C3 |
C2 |
H8 |
108.203 |
|
C3 |
C2 |
H9 |
108.294 |
|
C3 |
O4 |
H12 |
107.730 |
|
O4 |
C3 |
H10 |
110.895 |
|
O4 |
C3 |
H11 |
110.882 |
|
H5 |
C1 |
H6 |
107.841 |
|
H5 |
C1 |
H7 |
108.454 |
|
H6 |
C1 |
H7 |
107.935 |
|
H8 |
C2 |
H9 |
106.966 |
|
H10 |
C3 |
H11 |
107.600 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.