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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

QCISD/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4507 0.0028 -0.3479   -0.4536 0.0144 -0.3437
C2 -0.7752 -0.7033 0.2374   0.7599 -0.7224 0.2293
C3 1.7273 -0.7559 0.0294   -1.7450 -0.7134 0.0443
C4 0.5211 1.4637 0.1050   -0.4841 1.4758 0.1118
O5 -2.0084 -0.1166 -0.1613   2.0033 -0.1655 -0.1800
H6 0.3357 -0.0145 -1.4422   -0.3492 -0.0039 -1.4390
H7 1.6875 -1.7987 -0.3130   -1.7339 -1.7563 -0.2999
H8 2.6108 -0.2861 -0.4213   -2.6208 -0.2214 -0.3976
H9 1.8705 -0.7625 1.1193   -1.8782 -0.7183 1.1355
H10 -0.3656 2.0252 -0.2167   0.4131 2.0160 -0.2172
H11 0.5961 1.5292 1.2006   -0.5473 1.5414 1.2082
H12 1.4000 1.9639 -0.3212   -1.3543 1.9981 -0.3055
H13 -0.8068 -1.7400 -0.1210   0.7628 -1.7590 -0.1309
H14 -0.6842 -0.7407 1.3383   0.6781 -0.7594 1.3309
H15 -2.1205 0.7134 0.3247   2.1402 0.6607 0.3061
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5310 1.5323 1.5311 2.4690 1.1004 2.1855 2.1806 2.1805 2.1849 2.1792 2.1790 2.1610 2.1643 2.7510
C2 1.5310 2.5117 2.5285 1.4226 2.1283 2.7509 3.4746 2.7894 2.7962 2.7914 3.4867 1.0974 1.1053 1.9556
C3 1.5323 2.5117 2.5273 3.7948 2.1568 1.0983 1.0975 1.0993 3.4893 2.8059 2.7617 2.7227 2.7439 4.1294
C4 1.5311 2.5285 2.5273 2.9944 2.1478 3.4897 2.7759 2.7939 1.0977 1.1002 1.0974 3.4753 2.7988 2.7548
O5 2.4690 1.4226 3.7948 2.9944 2.6732 4.0634 4.6296 4.1355 2.6999 3.3685 3.9964 2.0201 2.0957 0.9684
H6 1.1004 2.1283 2.1568 2.1478 2.6732 2.5071 2.5084 3.0784 2.4807 3.0716 2.5106 2.4553 3.0494 3.1120
H7 2.1855 2.7509 1.0983 3.4897 4.0634 2.5071 1.7754 1.7773 4.3413 3.8154 3.7735 2.5024 3.0775 4.6063
H8 2.1806 3.4746 1.0975 2.7759 4.6296 2.5084 1.7754 1.7745 3.7740 3.1600 2.5571 3.7262 3.7630 4.8930
H9 2.1805 2.7894 1.0993 2.7939 4.1355 3.0784 1.7773 1.7745 3.8153 2.6235 3.1193 3.1083 2.5641 4.3287
H10 2.1849 2.7962 3.4893 1.0977 2.6999 2.4807 4.3413 3.7740 3.8153 1.7831 1.7697 3.7922 3.1891 2.2569
H11 2.1792 2.7914 2.8059 1.1002 3.3685 3.0716 3.8154 3.1600 2.6235 1.7831 1.7752 3.7950 2.6097 2.9686
H12 2.1790 3.4867 2.7617 1.0974 3.9964 2.5106 3.7735 2.5571 3.1193 1.7697 1.7752 4.3161 3.7964 3.7914
H13 2.1610 1.0974 2.7227 3.4753 2.0201 2.4553 2.5024 3.7262 3.1083 3.7922 3.7950 4.3161 1.7729 2.8185
H14 2.1643 1.1053 2.7439 2.7988 2.0957 3.0494 3.0775 3.7630 2.5641 3.1891 2.6097 3.7964 1.7729 2.2814
H15 2.7510 1.9556 4.1294 2.7548 0.9684 3.1120 4.6063 4.8930 4.3287 2.2569 2.9686 3.7914 2.8185 2.2814
Maximum atom distance is 4.8930Å 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 113.374 C2 C1 C3 110.160
C2 C1 C4 111.333 C3 C1 C4 111.176
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.505 C1 C2 H14 109.300
C1 C3 H7 111.291 C1 C3 H8 110.958
C1 C3 H9 110.833 C1 C4 H10 111.362
C1 C4 H11 110.767 C1 C4 H12 110.911
C2 C1 H6 106.818 C2 O5 H15 108.248
C3 C1 H6 108.912 C4 C1 H6 108.296
O5 C2 H13 105.847 O5 C2 H14 111.377
H7 C3 H8 107.914 H7 C3 H9 107.944
H8 C3 H9 107.755 H10 C4 H11 108.444
H10 C4 H12 107.451 H11 C4 H12 107.760
H13 C2 H14 107.198

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