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Geometry for C5H12O (2-Butanol, 3-methyl-) 1A C1

1910171554
InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3 INChIKey=MXLMTQWGSQIYOW-UHFFFAOYSA-N

B3LYP/LANL2DZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.5706 -1.1732 0.0786   1.6493 -1.0584 0.0959
H2 -2.5368 -1.1449 -0.4431   2.6122 -0.9687 -0.4248
H3 -1.0660 -2.1127 -0.1647   1.2127 -2.0342 -0.1359
H4 -1.7730 -1.1617 1.1601   1.8479 -1.0188 1.1774
C5 1.6557 1.0884 -0.0446   -1.7283 0.9682 -0.0610
H6 1.2988 2.0478 0.3473   -1.4407 1.9554 0.3190
H7 2.6557 0.9143 0.3794   -2.7144 0.7295 0.3640
H8 1.7570 1.1695 -1.1344   -1.8325 1.0280 -1.1518
O9 1.2647 -1.3453 -0.1433   -1.1664 -1.4329 -0.1276
H10 2.1802 -1.4540 0.1902   -2.0727 -1.6016 0.2060
C11 0.7022 -0.0627 0.3208   -0.6967 -0.1079 0.3206
H12 0.5802 -0.1007 1.4188   -0.5748 -0.1232 1.4192
C13 -0.6973 0.0364 -0.3258   0.6937 0.0813 -0.3253
H14 -0.5439 0.0037 -1.4158   0.5454 0.0239 -1.4150
C15 -1.4038 1.3627 0.0391   1.3041 1.4587 0.0233
H16 -1.4851 1.4796 1.1300   1.3745 1.5951 1.1127
H17 -0.8799 2.2401 -0.3595   0.7206 2.2918 -0.3873
H18 -2.4225 1.3715 -0.3695   2.3206 1.5341 -0.3839
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 O9 H10 C11 H12 C13 H14 C15 H16 H17 H18
C1 1.0983 1.0939 1.1004 3.9420 4.3221 4.7233 4.2465 2.8493 3.7630 2.5412 2.7518 1.5457 2.1616 2.5417 2.8548 3.5099 2.7206
H2 1.0983 1.7825 1.7759 4.7669 5.0527 5.6461 4.9265 3.8186 4.7693 3.4994 3.7779 2.1893 2.4975 2.7937 3.2355 3.7696 2.5201
H3 1.0939 1.7825 1.7775 4.2035 4.8130 4.8281 4.4365 2.4540 3.3313 2.7505 3.0439 2.1865 2.5134 3.4978 3.8415 4.3611 3.7446
H4 1.1004 1.7759 1.7775 4.2744 4.5164 4.9530 4.8125 3.3107 4.0809 2.8353 2.5942 2.1910 3.0829 2.7867 2.6572 3.8313 3.0296
C5 3.9420 4.7669 4.2035 4.2744 1.0961 1.1000 1.0975 2.4668 2.6065 1.5387 2.1708 2.5928 2.8098 3.0730 3.3760 2.8027 4.1010
H6 4.3221 5.0527 4.8130 4.5164 1.0961 1.7684 1.7823 3.4285 3.6144 2.1933 2.5062 2.9126 3.2683 2.8050 2.9471 2.2985 3.8496
H7 4.7233 5.6461 4.8281 4.9530 1.1000 1.7684 1.7789 2.7044 2.4229 2.1850 2.5335 3.5370 3.7801 4.0983 4.2460 3.8476 5.1535
H8 4.2465 4.9265 4.4365 4.8125 1.0975 1.7823 1.7789 2.7475 2.9692 2.1791 3.0850 2.8216 2.5946 3.3771 3.9667 2.9495 4.2537
O9 2.8493 3.8186 2.4540 3.3107 2.4668 3.4285 2.7044 2.7475 0.9803 1.4754 2.1113 2.4066 2.5904 3.8063 4.1428 4.1834 4.5856
H10 3.7630 4.7693 3.3313 4.0809 2.6065 3.6144 2.4229 2.9692 0.9803 2.0340 2.4292 3.2813 3.4820 4.5609 4.7878 4.8283 5.4297
C11 2.5412 3.4994 2.7505 2.8353 1.5387 2.1933 2.1850 2.1791 1.4754 2.0340 1.1054 1.5448 2.1384 2.5586 2.7960 2.8755 3.5067
H12 2.7518 3.7779 3.0439 2.5942 2.1708 2.5062 2.5335 3.0850 2.1113 2.4292 1.1054 2.1667 3.0511 2.8251 2.6165 3.2823 3.7923
C13 1.5457 2.1893 2.1865 2.1910 2.5928 2.9126 3.5370 2.8216 2.4066 3.2813 1.5448 2.1667 1.1012 1.5465 2.1961 2.2115 2.1820
H14 2.1616 2.4975 2.5134 3.0829 2.8098 3.2683 3.7801 2.5946 2.5904 3.4820 2.1384 3.0511 1.1012 2.1686 3.0895 2.4960 2.5485
C15 2.5417 2.7937 3.4978 2.7867 3.0730 2.8050 4.0983 3.3771 3.8063 4.5609 2.5586 2.8251 1.5465 2.1686 1.1001 1.0968 1.0976
H16 2.8548 3.2355 3.8415 2.6572 3.3760 2.9471 4.2460 3.9667 4.1428 4.7878 2.7960 2.6165 2.1961 3.0895 1.1001 1.7784 1.7717
H17 3.5099 3.7696 4.3611 3.8313 2.8027 2.2985 3.8476 2.9495 4.1834 4.8283 2.8755 3.2823 2.2115 2.4960 1.0968 1.7784 1.7703
H18 2.7206 2.5201 3.7446 3.0296 4.1010 3.8496 5.1535 4.2537 4.5856 5.4297 3.5067 3.7923 2.1820 2.5485 1.0976 1.7717 1.7703
Maximum atom distance is 5.6461Å between atoms H2 and H7.
picture of 2-Butanol, 3-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C13 C11 110.621 C1 C13 C15 110.565
C5 C11 O9 109.835 C5 C11 C13 114.459
O9 C11 C13 105.633 C11 C13 C15 111.720
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C13 H14 108.330 H2 C1 H3 108.800
H2 C1 H4 107.743 H2 C1 C13 110.648
H3 C1 H4 108.202 H3 C1 C13 110.689
H4 C1 C13 110.665 C5 C11 H12 109.272
H6 C5 H7 107.262 H6 C5 H8 108.684
H6 C5 C11 111.594 H7 C5 H8 108.097
H7 C5 C11 110.695 H8 C5 C11 110.382
O9 C11 H12 108.940 H10 O9 C11 110.208
C11 C13 H14 106.630 H12 C11 C13 108.540
C13 C15 H16 111.031 C13 C15 H17 112.462
C13 C15 H18 110.060 H14 C13 C15 108.822
H16 C15 H17 108.098 H16 C15 H18 107.438
H17 C15 H18 107.557

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