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Geometry for C4H10O (1-Butanol) 1A' CS

1910171554
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 INChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N

B3LYPultrafine/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3510 -0.3507 0.0000   1.3038 -0.4983 0.0000
C2 0.0000 0.3407 0.0000   0.0378 0.3386 0.0000
C3 -1.1726 -0.6403 0.0000   -1.2364 -0.5063 0.0000
C4 -2.5324 0.0567 0.0000   -2.5105 0.3371 0.0000
O5 2.3710 0.6508 0.0000   2.4286 0.3839 0.0000
H6 1.4448 -0.9906 0.8855   1.3261 -1.1446 0.8855
H7 1.4448 -0.9906 -0.8855   1.3261 -1.1446 -0.8855
H8 -0.0577 0.9917 0.8764   0.0526 0.9920 0.8764
H9 -0.0577 0.9917 -0.8764   0.0526 0.9920 -0.8764
H10 -1.1007 -1.2939 0.8745   -1.2374 -1.1639 0.8745
H11 -1.1007 -1.2939 -0.8745   -1.2374 -1.1639 -0.8745
H12 -3.3498 -0.6654 0.0000   -3.4029 -0.2900 0.0000
H13 -2.6494 0.6912 0.8806   -2.5564 0.9806 0.8806
H14 -2.6494 0.6912 -0.8806   -2.5564 0.9806 -0.8806
H15 3.2319 0.2236 0.0000   3.2367 -0.1360 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5176 2.5402 3.9047 1.4295 1.0965 1.0965 2.1342 2.1342 2.7686 2.7686 4.7113 4.2266 4.2266 1.9666
C2 1.5176 1.5288 2.5482 2.3912 2.1550 2.1550 1.0933 1.0933 2.1560 2.1560 3.4976 2.8138 2.8138 3.2340
C3 2.5402 1.5288 1.5280 3.7715 2.7853 2.7853 2.1621 2.1621 1.0941 1.0941 2.1773 2.1746 2.1746 4.4884
C4 3.9047 2.5482 1.5280 4.9392 4.2070 4.2070 2.7868 2.7868 2.1537 2.1537 1.0907 1.0917 1.0917 5.7666
O5 1.4295 2.3912 3.7715 4.9392 2.0823 2.0823 2.6044 2.6044 4.0742 4.0742 5.8703 5.0972 5.0972 0.9610
H6 1.0965 2.1550 2.7853 4.2070 2.0823 1.7711 2.4874 3.0482 2.5635 3.1096 4.8865 4.4261 4.7655 2.3350
H7 1.0965 2.1550 2.7853 4.2070 2.0823 1.7711 3.0482 2.4874 3.1096 2.5635 4.8865 4.7655 4.4261 2.3350
H8 2.1342 1.0933 2.1621 2.7868 2.6044 2.4874 3.0482 1.7527 2.5123 3.0622 3.7884 2.6090 3.1455 3.4899
H9 2.1342 1.0933 2.1621 2.7868 2.6044 3.0482 2.4874 1.7527 3.0622 2.5123 3.7884 3.1455 2.6090 3.4899
H10 2.7686 2.1560 1.0941 2.1537 4.0742 2.5635 3.1096 2.5123 3.0622 1.7490 2.4936 2.5177 3.0691 4.6732
H11 2.7686 2.1560 1.0941 2.1537 4.0742 3.1096 2.5635 3.0622 2.5123 1.7490 2.4936 3.0691 2.5177 4.6732
H12 4.7113 3.4976 2.1773 1.0907 5.8703 4.8865 4.8865 3.7884 3.7884 2.4936 2.4936 1.7625 1.7625 6.6414
H13 4.2266 2.8138 2.1746 1.0917 5.0972 4.4261 4.7655 2.6090 3.1455 2.5177 3.0691 1.7625 1.7613 5.9651
H14 4.2266 2.8138 2.1746 1.0917 5.0972 4.7655 4.4261 3.1455 2.6090 3.0691 2.5177 1.7625 1.7613 5.9651
H15 1.9666 3.2340 4.4884 5.7666 0.9610 2.3350 2.3350 3.4899 3.4899 4.6732 4.6732 6.6414 5.9651 5.9651
Maximum atom distance is 6.6414Å between atoms H12 and H15.
picture of 1-Butanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 112.983 C2 C1 O5 108.423
C2 C3 C4 112.946
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.560 C1 C2 H9 108.560
C1 O5 H15 109.136 C2 C1 H6 109.998
C2 C1 H7 109.998 C2 C3 H10 109.444
C2 C3 H11 109.444 C3 C2 H8 109.975
C3 C2 H9 109.975 C3 C4 H12 111.402
C3 C4 H13 111.130 C3 C4 H14 111.130
C4 C3 H10 109.328 C4 C3 H11 109.328
O5 C1 H6 110.351 O5 C1 H7 110.351
H6 C1 H7 107.720 H8 C2 H9 106.569
H10 C3 H11 106.123 H12 C4 H13 107.727
H12 C4 H14 107.727 H13 C4 H14 107.545

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