return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B1B95/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.5654 -1.1420 0.0739   1.6438 -1.0247 0.0882
H2 -2.5337 -1.0899 -0.4281   2.6074 -0.9071 -0.4119
H3 -1.0900 -2.0863 -0.1846   1.2390 -2.0034 -0.1627
H4 -1.7501 -1.1379 1.1526   1.8244 -0.9976 1.1673
C5 1.6377 1.0538 -0.0461   -1.7097 0.9318 -0.0598
H6 1.2953 2.0066 0.3595   -1.4385 1.9106 0.3378
H7 2.6347 0.8653 0.3613   -2.6916 0.6752 0.3469
H8 1.7279 1.1430 -1.1308   -1.8027 1.0045 -1.1455
O9 1.2335 -1.3230 -0.1450   -1.1339 -1.4102 -0.1357
H10 2.1001 -1.4301 0.2508   -1.9917 -1.5763 0.2589
C11 0.6978 -0.0858 0.3091   -0.6907 -0.1334 0.3082
H12 0.5675 -0.1165 1.4030   -0.5619 -0.1447 1.4026
C13 -0.6867 0.0394 -0.3215   0.6831 0.0862 -0.3202
H14 -0.5327 0.0094 -1.4068   0.5349 0.0352 -1.4055
C15 -1.3595 1.3576 0.0442   1.2574 1.4529 0.0350
H16 -1.4308 1.4710 1.1303   1.3169 1.5811 1.1201
H17 -0.8246 2.2224 -0.3504   0.6624 2.2731 -0.3689
H18 -2.3751 1.3890 -0.3544   2.2693 1.5543 -0.3614
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 O9 H10 C11 H12 C13 H14 C15 H16 H17 H18
C1 1.0920 1.0884 1.0944 3.8853 4.2637 4.6640 4.1855 2.8133 3.6811 2.5086 2.7143 1.5245 2.1411 2.5082 2.8217 3.4710 2.6916
H2 1.0920 1.7710 1.7649 4.7056 4.9870 5.5820 4.8622 3.7851 4.6957 3.4633 3.7306 2.1675 2.4840 2.7553 3.1943 3.7281 2.4850
H3 1.0884 1.7710 1.7673 4.1618 4.7685 4.7837 4.3891 2.4461 3.2859 2.7281 3.0245 2.1680 2.4892 3.4620 3.8079 4.3201 3.7092
H4 1.0944 1.7649 1.7673 4.2092 4.4488 4.8852 4.7448 3.2588 3.9652 2.7948 2.5450 2.1656 3.0575 2.7584 2.6285 3.7957 3.0078
C5 3.8853 4.7056 4.1618 4.2092 1.0907 1.0933 1.0921 2.4129 2.5440 1.5193 2.1482 2.5511 2.7664 3.0140 3.3127 2.7425 4.0386
H6 4.2637 4.9870 4.7685 4.4488 1.0907 1.7597 1.7759 3.3682 3.5314 2.1766 2.4752 2.8744 3.2327 2.7512 2.8832 2.2460 3.7899
H7 4.6640 5.5820 4.7837 4.8852 1.0933 1.7597 1.7680 2.6473 2.3595 2.1585 2.5145 3.4900 3.7271 4.0369 4.1817 3.7835 5.0877
H8 4.1855 4.8622 4.3891 4.7448 1.0921 1.7759 1.7680 2.7014 2.9442 2.1551 3.0583 2.7755 2.5439 3.3104 3.8984 2.8791 4.1830
O9 2.8133 3.7851 2.4461 3.2588 2.4129 3.3682 2.6473 2.7014 0.9587 1.4226 2.0725 2.3611 2.5469 3.7343 4.0659 4.1047 4.5190
H10 3.6811 4.6957 3.2859 3.9652 2.5440 3.5314 2.3595 2.9442 0.9587 1.9435 2.3243 3.2022 3.4280 4.4478 4.6538 4.7177 5.3237
C11 2.5086 3.4633 2.7281 2.7948 1.5193 2.1766 2.1585 2.1551 1.4226 1.9435 1.1021 1.5265 2.1136 2.5270 2.7621 2.8426 3.4724
H12 2.7143 3.7306 3.0245 2.5450 2.1482 2.4752 2.5145 3.0583 2.0725 2.3243 1.1021 2.1381 3.0201 2.7807 2.5666 3.2377 3.7435
C13 1.5245 2.1675 2.1680 2.1656 2.5511 2.8744 3.4900 2.7755 2.3611 3.2022 1.5265 2.1381 1.0965 1.5244 2.1705 2.1876 2.1617
H14 2.1411 2.4840 2.4892 3.0575 2.7664 3.2327 3.7271 2.5439 2.5469 3.4280 2.1136 3.0201 1.0965 2.1463 3.0626 2.4696 2.5309
C15 2.5082 2.7553 3.4620 2.7584 3.0140 2.7512 4.0369 3.3104 3.7343 4.4478 2.5270 2.7807 1.5244 2.1463 1.0943 1.0908 1.0914
H16 2.8217 3.1943 3.8079 2.6285 3.3127 2.8832 4.1817 3.8984 4.0659 4.6538 2.7621 2.5666 2.1705 3.0626 1.0943 1.7676 1.7615
H17 3.4710 3.7281 4.3201 3.7957 2.7425 2.2460 3.7835 2.8791 4.1047 4.7177 2.8426 3.2377 2.1876 2.4696 1.0908 1.7676 1.7603
H18 2.6916 2.4850 3.7092 3.0078 4.0386 3.7899 5.0877 4.1830 4.5190 5.3237 3.4724 3.7435 2.1617 2.5309 1.0914 1.7615 1.7603
Maximum atom distance is 5.5820Å 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 110.613 C1 C13 C15 110.700
C5 C11 O9 110.165 C5 C11 C13 113.769
O9 C11 C13 106.322 C11 C13 C15 111.844
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C13 H14 108.448 H2 C1 H3 108.636
H2 C1 H4 107.655 H2 C1 C13 110.787
H3 C1 H4 108.119 H3 C1 C13 111.042
H4 C1 C13 110.490 C5 C11 H12 109.033
H6 C5 H7 107.357 H6 C5 H8 108.895
H6 C5 C11 111.969 H7 C5 H8 107.992
H7 C5 C11 110.350 H8 C5 C11 110.152
O9 C11 H12 109.698 H10 O9 C11 107.808
C11 C13 H14 106.210 H12 C11 C13 107.762
C13 C15 H16 110.886 C13 C15 H17 112.482
C13 C15 H18 110.360 H14 C13 C15 108.854
H16 C15 H17 107.981 H16 C15 H18 107.388
H17 C15 H18 107.542

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