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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
Maximum atom distance is 4.7937Å between atoms H5 and H12.
picture of 1-Propanol
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.