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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

B3PW91/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.5668 -1.1486 0.0663   1.6393 -1.0415 0.0801
H2 -2.5392 -1.1046 -0.4493   2.6080 -0.9379 -0.4340
H3 -1.0759 -2.0961 -0.1924   1.2130 -2.0218 -0.1706
H4 -1.7662 -1.1548 1.1522   1.8359 -1.0244 1.1664
C5 1.6557 1.0529 -0.0545   -1.7218 0.9402 -0.0675
H6 1.3187 2.0228 0.3407   -1.4508 1.9339 0.3191
H7 2.6567 0.8619 0.3680   -2.7089 0.6872 0.3548
H8 1.7614 1.1338 -1.1483   -1.8298 1.0037 -1.1623
O9 1.2323 -1.3269 -0.1394   -1.1412 -1.4070 -0.1292
H10 2.0975 -1.4399 0.2746   -1.9981 -1.5732 0.2842
C11 0.7040 -0.0818 0.3084   -0.6978 -0.1254 0.3078
H12 0.5763 -0.1007 1.4135   -0.5719 -0.1255 1.4133
C13 -0.6909 0.0448 -0.3182   0.6872 0.0876 -0.3173
H14 -0.5402 0.0215 -1.4142   0.5411 0.0442 -1.4134
C15 -1.3762 1.3606 0.0514   1.2829 1.4493 0.0411
H16 -1.4673 1.4695 1.1462   1.3638 1.5741 1.1351
H17 -0.8394 2.2416 -0.3313   0.6898 2.2892 -0.3509
H18 -2.3954 1.3928 -0.3648   2.2987 1.5451 -0.3734
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 O9 H10 C11 H12 C13 H14 C15 H16 H17 H18
C1 1.1015 1.0981 1.1040 3.9046 4.2964 4.6873 4.2144 2.8123 3.6818 2.5206 2.7397 1.5295 2.1483 2.5164 2.8338 3.4901 2.7075
H2 1.1015 1.7862 1.7790 4.7337 5.0288 5.6154 4.8984 3.7907 4.7049 3.4841 3.7662 2.1805 2.4891 2.7713 3.2126 3.7551 2.5029
H3 1.0981 1.7862 1.7806 4.1710 4.7941 4.7954 4.4041 2.4335 3.2740 2.7343 3.0480 2.1789 2.5029 3.4783 3.8287 4.3464 3.7340
H4 1.1040 1.7790 1.7806 4.2473 4.5025 4.9238 4.7931 3.2693 3.9723 2.8223 2.5820 2.1811 3.0779 2.7733 2.6413 3.8204 3.0311
C5 3.9046 4.7337 4.1710 4.2473 1.1002 1.1031 1.1019 2.4187 2.5529 1.5247 2.1566 2.5676 2.7811 3.0494 3.3717 2.7777 4.0772
H6 4.2964 5.0288 4.7941 4.5025 1.1002 1.7716 1.7898 3.3850 3.5497 2.1927 2.4922 2.8957 3.2466 2.7902 2.9525 2.2709 3.8327
H7 4.6873 5.6154 4.7954 4.9238 1.1031 1.7716 1.7818 2.6604 2.3706 2.1696 2.5195 3.5136 3.7553 4.0760 4.2406 3.8230 5.1325
H8 4.2144 4.8984 4.4041 4.7931 1.1019 1.7898 1.7818 2.7116 2.9599 2.1720 3.0808 2.8087 2.5700 3.3668 3.9752 2.9426 4.2379
O9 2.8123 3.7907 2.4335 3.2693 2.4187 3.3850 2.6604 2.7116 0.9658 1.4248 2.0846 2.3691 2.5661 3.7501 4.0940 4.1308 4.5395
H10 3.6818 4.7049 3.2740 3.9723 2.5529 3.5497 2.3706 2.9599 0.9658 1.9461 2.3248 3.2142 3.4562 4.4676 4.6831 4.7483 5.3496
C11 2.5206 3.4841 2.7343 2.8223 1.5247 2.1927 2.1696 2.1720 1.4248 1.9461 1.1126 1.5345 2.1275 2.5444 2.7970 2.8618 3.4977
H12 2.7397 3.7662 3.0480 2.5820 2.1566 2.4922 2.5195 3.0808 2.0846 2.3248 1.1126 2.1508 3.0426 2.7933 2.5909 3.2458 3.7714
C13 1.5295 2.1805 2.1789 2.1811 2.5676 2.8957 3.5136 2.8087 2.3691 3.2142 1.5345 2.1508 1.1066 1.5289 2.1856 2.2018 2.1735
H14 2.1483 2.4891 2.5029 3.0779 2.7811 3.2466 3.7553 2.5700 2.5661 3.4562 2.1275 3.0426 1.1066 2.1541 3.0842 2.4882 2.5344
C15 2.5164 2.7713 3.4783 2.7733 3.0494 2.7902 4.0760 3.3668 3.7501 4.4676 2.5444 2.7933 1.5289 2.1541 1.1040 1.1004 1.1013
H16 2.8338 3.2126 3.8287 2.6413 3.3717 2.9525 4.2406 3.9752 4.0940 4.6831 2.7970 2.5909 2.1856 3.0842 1.1040 1.7815 1.7750
H17 3.4901 3.7551 4.3464 3.8204 2.7777 2.2709 3.8230 2.9426 4.1308 4.7483 2.8618 3.2458 2.2018 2.4882 1.1004 1.7815 1.7728
H18 2.7075 2.5029 3.7340 3.0311 4.0772 3.8327 5.1325 4.2379 4.5395 5.3496 3.4977 3.7714 2.1735 2.5344 1.1013 1.7750 1.7728
Maximum atom distance is 5.6154Å 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 110.705 C1 C13 C15 110.734
C5 C11 O9 110.129 C5 C11 C13 114.132
O9 C11 C13 106.309 C11 C13 C15 112.321
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C13 H14 108.095 H2 C1 H3 108.594
H2 C1 H4 107.528 H2 C1 C13 110.899
H3 C1 H4 107.912 H3 C1 C13 110.981
H4 C1 C13 110.800 C5 C11 H12 108.704
H6 C5 H7 107.037 H6 C5 H8 108.739
H6 C5 C11 112.294 H7 C5 H8 107.811
H7 C5 C11 110.267 H8 C5 C11 110.530
O9 C11 H12 109.871 H10 O9 C11 107.433
C11 C13 H14 106.192 H12 C11 C13 107.614
C13 C15 H16 111.199 C13 C15 H17 112.724
C13 C15 H18 110.401 H14 C13 C15 108.580
H16 C15 H17 107.828 H16 C15 H18 107.192
H17 C15 H18 107.254

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