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Geometry for C4H10O (1-Propanol, 2-methyl-) 1A C1

1910171554
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 INChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

MP2=FULL/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4459 0.0043 -0.3545   0.4432 -0.0055 -0.3579
C2 -0.7621 -0.6910 0.2363   -0.7765 -0.6732 0.2406
C3 1.7017 -0.7527 0.0306   1.6835 -0.7929 0.0163
C4 0.5233 1.4463 0.1050   0.5583 1.4333 0.1039
O5 -1.9929 -0.1153 -0.1566   -1.9962 -0.0676 -0.1418
H6 0.3326 -0.0141 -1.4395   0.3214 -0.0189 -1.4420
H7 1.6540 -1.7884 -0.3016   1.6087 -1.8265 -0.3175
H8 2.5805 -0.2925 -0.4155   2.5697 -0.3528 -0.4355
H9 1.8341 -0.7495 1.1123   1.8241 -0.7952 1.0970
H10 -0.3494 2.0131 -0.2139   -0.3031 2.0213 -0.2073
H11 0.5937 1.4971 1.1922   0.6380 1.4800 1.1907
H12 1.4025 1.9342 -0.3106   1.4457 1.9010 -0.3174
H13 -0.7881 -1.7214 -0.1120   -0.8295 -1.7020 -0.1095
H14 -0.6646 -0.7118 1.3265   -0.6713 -0.6987 1.3301
H15 -2.1048 0.7137 0.3110   -2.0849 0.7628 0.3282
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5139 1.5160 1.5154 2.4497 1.0910 2.1624 2.1560 2.1557 2.1651 2.1547 2.1544 2.1353 2.1382 2.7299
C2 1.5139 2.4731 2.4976 1.4145 2.1130 2.7075 3.4288 2.7407 2.7722 2.7459 3.4462 1.0880 1.0948 1.9447
C3 1.5160 2.4731 2.4959 3.7538 2.1403 1.0887 1.0878 1.0898 3.4520 2.7637 2.7249 2.6754 2.6982 4.0888
C4 1.5154 2.4976 2.4959 2.9730 2.1342 3.4506 2.7434 2.7486 1.0884 1.0907 1.0880 3.4353 2.7497 2.7361
O5 2.4497 1.4145 3.7538 2.9730 2.6578 4.0149 4.5842 4.0815 2.6897 3.3332 3.9690 2.0083 2.0785 0.9584
H6 1.0910 2.1130 2.1403 2.1342 2.6578 2.4877 2.4858 3.0508 2.4651 3.0460 2.4930 2.4358 3.0220 3.0879
H7 2.1624 2.7075 1.0887 3.4506 4.0149 2.4877 1.7633 1.7637 4.2979 3.7616 3.7311 2.4503 3.0307 4.5568
H8 2.1560 3.4288 1.0878 2.7434 4.5842 2.4858 1.7633 1.7608 3.7338 3.1201 2.5213 3.6717 3.7069 4.8469
H9 2.1557 2.7407 1.0898 2.7486 4.0815 3.0508 1.7637 1.7608 3.7628 2.5675 3.0681 3.0528 2.5081 4.2776
H10 2.1651 2.7722 3.4520 1.0884 2.6897 2.4651 4.2979 3.7338 3.7628 1.7700 1.7564 3.7616 3.1460 2.2461
H11 2.1547 2.7459 2.7637 1.0907 3.3332 3.0460 3.7616 3.1201 2.5675 1.7700 1.7617 3.7376 2.5457 2.9449
H12 2.1544 3.4462 2.7249 1.0880 3.9690 2.4930 3.7311 2.5213 3.0681 1.7564 1.7617 4.2663 3.7356 3.7652
H13 2.1353 1.0880 2.6754 3.4353 2.0083 2.4358 2.4503 3.6717 3.0528 3.7616 3.7376 4.2663 1.7618 2.8005
H14 2.1382 1.0948 2.6982 2.7497 2.0785 3.0220 3.0307 3.7069 2.5081 3.1460 2.5457 3.7356 1.7618 2.2667
H15 2.7299 1.9447 4.0888 2.7361 0.9584 3.0879 4.5568 4.8469 4.2776 2.2461 2.9449 3.7652 2.8005 2.2667
Maximum atom distance is 4.8469Å between atoms H8 and H15.
picture of 1-Propanol, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O5 113.515 C2 C1 C3 109.419
C2 C1 C4 111.069 C3 C1 C4 110.840
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.214 C1 C2 H14 109.044
C1 C3 H7 111.172 C1 C3 H8 110.720
C1 C3 H9 110.573 C1 C4 H10 111.450
C1 C4 H11 110.478 C1 C4 H12 110.619
C2 C1 H6 107.308 C2 O5 H15 108.551
C3 C1 H6 109.282 C4 C1 H6 108.840
O5 C2 H13 106.010 O5 C2 H14 111.216
H7 C3 H8 108.223 H7 C3 H9 108.116
H8 C3 H9 107.921 H10 C4 H11 108.637
H10 C4 H12 107.614 H11 C4 H12 107.922
H13 C2 H14 107.633

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