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Geometry for C4H10O (1-Butanol) 1A C1

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

B97D3/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4433 0.5253 0.2340   1.4328 0.5551 0.2297
C2 -0.0004 0.6940 -0.2305   -0.0081 0.6851 -0.2555
C3 -0.9700 -0.3442 0.3547   -0.9686 -0.3457 0.3570
C4 -2.4121 -0.1468 -0.1326   -2.4081 -0.1878 -0.1521
O5 1.9388 -0.7330 -0.2603   1.9520 -0.7126 -0.2136
H6 2.0600 1.3584 -0.1489   2.0413 1.3831 -0.1769
H7 1.4860 0.5484 1.3393   1.4632 0.6188 1.3338
H8 -0.3296 1.7088 0.0492   -0.3552 1.7043 -0.0162
H9 -0.0224 0.6462 -1.3311   -0.0175 0.5972 -1.3539
H10 -0.9395 -0.2837 1.4557   -0.9509 -0.2450 1.4552
H11 -0.6185 -1.3508 0.0884   -0.5995 -1.3559 0.1310
H12 -3.0888 -0.8964 0.3010   -3.0784 -0.9314 0.3015
H13 -2.7933 0.8485 0.1423   -2.8068 0.8109 0.0826
H14 -2.4735 -0.2344 -1.2276   -2.4563 -0.3159 -1.2438
H15 2.8447 -0.8513 0.0604   2.8561 -0.8056 0.1206
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5259 2.5680 3.9307 1.4399 1.1050 1.1064 2.1397 2.1477 2.7972 2.7914 4.7504 4.2499 4.2491 1.9721
C2 1.5259 1.5364 2.5559 2.4078 2.1664 2.1668 1.1030 1.1019 2.1635 2.1599 3.5143 2.8219 2.8236 3.2507
C3 2.5680 1.5364 1.5349 2.9984 3.5119 2.7925 2.1722 2.1727 1.1030 1.0990 2.1903 2.1890 2.1855 3.8595
C4 3.9307 2.5559 1.5349 4.3920 4.7187 4.2243 2.7952 2.7885 2.1702 2.1715 1.0991 1.1007 1.1002 5.3073
O5 1.4399 2.4078 2.9984 4.3920 2.0979 2.0991 3.3472 2.6258 3.3810 2.6539 5.0615 5.0055 4.5445 0.9683
H6 1.1050 2.1664 3.5119 4.7187 2.0979 1.7890 2.4233 2.4983 3.7773 3.8172 5.6389 4.8887 4.9248 2.3542
H7 1.1064 2.1668 2.7925 4.2243 2.0991 1.7890 2.5115 3.0686 2.5669 3.0986 4.9086 4.4536 4.7833 2.3326
H8 2.1397 1.1030 2.1722 2.7952 3.3472 2.4233 2.5115 1.7689 2.5140 3.0735 3.8032 2.6112 3.1627 4.0781
H9 2.1477 1.1019 2.1727 2.7885 2.6258 2.4983 3.0686 1.7689 3.0776 2.5216 3.8008 3.1447 2.6065 3.5212
H10 2.7972 2.1635 1.1030 2.1702 3.3810 3.7773 2.5669 2.5140 3.0776 1.7639 2.5156 2.5384 3.0913 4.0729
H11 2.7914 2.1599 1.0990 2.1715 2.6539 3.8172 3.0986 3.0735 2.5216 1.7639 2.5208 3.0935 2.5337 3.4991
H12 4.7504 3.5143 2.1903 1.0991 5.0615 5.6389 4.9086 3.8032 3.8008 2.5156 2.5208 1.7769 1.7759 5.9386
H13 4.2499 2.8219 2.1890 1.1007 5.0055 4.8887 4.4536 2.6112 3.1447 2.5384 3.0935 1.7769 1.7753 5.8892
H14 4.2491 2.8236 2.1855 1.1002 4.5445 4.9248 4.7833 3.1627 2.6065 3.0913 2.5337 1.7759 1.7753 5.5066
H15 1.9721 3.2507 3.8595 5.3073 0.9683 2.3542 2.3326 4.0781 3.5212 4.0729 3.4991 5.9386 5.8892 5.5066
Maximum atom distance is 5.9386Å 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 113.928 C2 C1 O5 108.910
C2 C3 C4 112.708
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.041 C1 C2 H9 108.480
C1 O5 H15 109.612 C2 C1 H6 109.291
C2 C1 H7 109.294 C2 C3 H10 109.015
C2 C3 H11 108.980 C3 C2 H8 109.603
C3 C2 H9 109.733 C3 C4 H12 111.392
C3 C4 H13 111.263 C3 C4 H14 111.010
C4 C3 H10 109.549 C4 C3 H11 109.872
O5 C1 H6 110.890 O5 C1 H7 110.917
H6 C1 H7 107.507 H8 C2 H9 106.799
H10 C3 H11 106.522 H12 C4 H13 107.736
H12 C4 H14 107.683 H13 C4 H14 107.576

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