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Geometry for C4H10O (1-Propanol, 2-methyl-) 1A C1

1910171554
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 INChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

MP2=FULL/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4455 0.0037 -0.3544   -0.4482 0.0149 -0.3506
C2 -0.7625 -0.6915 0.2364   0.7474 -0.7101 0.2295
C3 1.7037 -0.7497 0.0299   -1.7211 -0.7081 0.0436
C4 0.5191 1.4459 0.1044   -0.4829 1.4580 0.1098
O5 -1.9913 -0.1169 -0.1571   1.9865 -0.1651 -0.1738
H6 0.3320 -0.0150 -1.4357   -0.3442 -0.0056 -1.4329
H7 1.6611 -1.7837 -0.3008   -1.7064 -1.7426 -0.2882
H8 2.5814 -0.2889 -0.4125   -2.5910 -0.2257 -0.3911
H9 1.8338 -0.7467 1.1098   -1.8421 -0.7029 1.1246
H10 -0.3589 2.0061 -0.2036   0.4058 1.9969 -0.2051
H11 0.5985 1.4953 1.1890   -0.5521 1.5083 1.1950
H12 1.3892 1.9406 -0.3163   -1.3442 1.9741 -0.3033
H13 -0.7873 -1.7201 -0.1094   0.7443 -1.7386 -0.1172
H14 -0.6591 -0.7137 1.3241   0.6526 -0.7307 1.3180
H15 -2.0947 0.7105 0.3140   2.1139 0.6591 0.2970
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5139 1.5160 1.5152 2.4478 1.0875 2.1623 2.1566 2.1527 2.1631 2.1518 2.1549 2.1334 2.1336 2.7201
C2 1.5139 2.4755 2.4957 1.4124 2.1099 2.7121 3.4300 2.7399 2.7629 2.7463 3.4443 1.0854 1.0928 1.9355
C3 1.5160 2.4755 2.4959 3.7535 2.1376 1.0865 1.0856 1.0877 3.4501 2.7577 2.7307 2.6769 2.6942 4.0792
C4 1.5152 2.4957 2.4959 2.9687 2.1310 3.4495 2.7440 2.7471 1.0861 1.0886 1.0857 3.4316 2.7459 2.7233
O5 2.4478 1.4124 3.7535 2.9687 2.6539 4.0174 4.5831 4.0784 2.6784 3.3344 3.9606 2.0056 2.0796 0.9577
H6 1.0875 2.1099 2.1376 2.1310 2.6539 2.4865 2.4863 3.0447 2.4658 3.0400 2.4891 2.4329 3.0144 3.0784
H7 2.1623 2.7121 1.0865 3.4495 4.0174 2.4865 1.7589 1.7593 4.2956 3.7551 3.7343 2.4567 3.0280 4.5502
H8 2.1566 3.4300 1.0856 2.7440 4.5831 2.4863 1.7589 1.7567 3.7357 3.1113 2.5301 3.6726 3.7010 4.8365
H9 2.1527 2.7399 1.0877 2.7471 4.0784 3.0447 1.7593 1.7567 3.7564 2.5610 3.0745 3.0502 2.5023 4.2649
H10 2.1631 2.7629 3.4501 1.0861 2.6784 2.4658 4.2956 3.7357 3.7564 1.7655 1.7529 3.7518 3.1338 2.2270
H11 2.1518 2.7463 2.7577 1.0886 3.3344 3.0400 3.7551 3.1113 2.5610 1.7655 1.7577 3.7343 2.5455 2.9385
H12 2.1549 3.4443 2.7307 1.0857 3.9606 2.4891 3.7343 2.5301 3.0745 1.7529 1.7577 4.2638 3.7325 3.7480
H13 2.1334 1.0854 2.6769 3.4316 2.0056 2.4329 2.4567 3.6726 3.0502 3.7518 3.7343 4.2638 1.7561 2.7921
H14 2.1336 1.0928 2.6942 2.7459 2.0796 3.0144 3.0280 3.7010 2.5023 3.1338 2.5455 3.7325 1.7561 2.2603
H15 2.7201 1.9355 4.0792 2.7233 0.9577 3.0784 4.5502 4.8365 4.2649 2.2270 2.9385 3.7480 2.7921 2.2603
Maximum atom distance is 4.8365Å between atoms H8 and H15.
picture of 1-Propanol, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O5 113.497 C2 C1 C3 109.580
C2 C1 C4 110.961 C3 C1 C4 110.854
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.214 C1 C2 H14 108.797
C1 C3 H7 111.302 C1 C3 H8 110.901
C1 C3 H9 110.460 C1 C4 H10 111.458
C1 C4 H11 110.388 C1 C4 H12 110.812
C2 C1 H6 107.264 C2 O5 H15 107.957
C3 C1 H6 109.277 C4 C1 H6 108.819
O5 C2 H13 106.079 O5 C2 H14 111.583
H7 C3 H8 108.156 H7 C3 H9 108.034
H8 C3 H9 107.863 H10 C4 H11 108.548
H10 C4 H12 107.638 H11 C4 H12 107.872
H13 C2 H14 107.456

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