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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

HF/CEP-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4515 0.0040 -0.3511   -0.4546 0.0151 -0.3468
C2 -0.7798 -0.6971 0.2570   0.7654 -0.7156 0.2491
C3 1.7293 -0.7843 0.0216   -1.7471 -0.7431 0.0375
C4 0.5609 1.4762 0.1100   -0.5247 1.4890 0.1164
O5 -2.0331 -0.1099 -0.1692   2.0282 -0.1579 -0.1886
H6 0.3314 -0.0122 -1.4344   -0.3452 -0.0030 -1.4312
H7 1.6738 -1.8180 -0.3230   -1.7194 -1.7775 -0.3084
H8 2.6109 -0.3299 -0.4305   -2.6220 -0.2675 -0.4059
H9 1.8813 -0.7984 1.1034   -1.8891 -0.7546 1.1207
H10 -0.3015 2.0644 -0.2063   0.3484 2.0568 -0.2076
H11 0.6408 1.5405 1.1984   -0.5927 1.5541 1.2055
H12 1.4468 1.9487 -0.3148   -1.4031 1.9827 -0.2996
H13 -0.8305 -1.7269 -0.0797   0.7886 -1.7461 -0.0889
H14 -0.7196 -0.6968 1.3481   0.7156 -0.7149 1.3407
H15 -2.2402 0.7143 0.2679   2.2589 0.6607 0.2471
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5419 1.5469 1.5466 2.4939 1.0901 2.1942 2.1865 2.1918 2.1984 2.1903 2.1849 2.1711 2.1795 2.8518
C2 1.5419 2.5216 2.5578 1.4482 2.1365 2.7591 3.4791 2.7943 2.8406 2.8126 3.5050 1.0847 1.0928 2.0310
C3 1.5469 2.5216 2.5461 3.8271 2.1611 1.0911 1.0900 1.0926 3.5058 2.8238 2.7680 2.7298 2.7864 4.2500
C4 1.5466 2.5578 2.5461 3.0533 2.1572 3.5040 2.7851 2.8115 1.0907 1.0933 1.0902 3.4975 2.8097 2.9071
O5 2.4939 1.4482 3.8271 3.0533 2.6835 4.0844 4.6566 4.1733 2.7798 3.4270 4.0459 2.0172 2.0910 0.9556
H6 1.0901 2.1365 2.1611 2.1572 2.6835 2.5096 2.5110 3.0759 2.4942 3.0722 2.5185 2.4750 3.0522 3.1684
H7 2.1942 2.7591 1.0911 3.5040 4.0844 2.5096 1.7619 1.7656 4.3575 3.8289 3.7735 2.5178 3.1270 4.6990
H8 2.1865 3.4791 1.0900 2.7851 4.6566 2.5110 1.7619 1.7621 3.7769 3.1675 2.5613 3.7308 3.7935 5.0111
H9 2.1918 2.7943 1.0926 2.8115 4.1733 3.0759 1.7656 1.7621 3.8308 2.6492 3.1220 3.1010 2.6143 4.4691
H10 2.1984 2.8406 3.5058 1.0907 2.7798 2.4942 4.3575 3.7769 3.8308 1.7707 1.7555 3.8301 3.1961 2.4096
H11 2.1903 2.8126 2.8238 1.0933 3.4270 3.0722 3.8289 3.1675 2.6492 1.7707 1.7624 3.8045 2.6227 3.1383
H12 2.1849 3.5050 2.7680 1.0902 4.0459 2.5185 3.7735 2.5613 3.1220 1.7555 1.7624 4.3304 3.8023 3.9316
H13 2.1711 1.0847 2.7298 3.4975 2.0172 2.4750 2.5178 3.7308 3.1010 3.8301 3.8045 4.3304 1.7642 2.8403
H14 2.1795 1.0928 2.7864 2.8097 2.0910 3.0522 3.1270 3.7935 2.6143 3.1961 2.6227 3.8023 1.7642 2.3389
H15 2.8518 2.0310 4.2500 2.9071 0.9556 3.1684 4.6990 5.0111 4.4691 2.4096 3.1383 3.9316 2.8403 2.3389
Maximum atom distance is 5.0111Å 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 112.996 C2 C1 C3 109.443
C2 C1 C4 111.822 C3 C1 C4 110.783
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 110.283 C1 C2 H14 110.468
C1 C3 H7 111.387 C1 C3 H8 110.838
C1 C3 H9 111.106 C1 C4 H10 111.774
C1 C4 H11 110.973 C1 C4 H12 110.722
C2 C1 H6 107.288 C2 O5 H15 113.739
C3 C1 H6 108.837 C4 C1 H6 108.558
O5 C2 H13 104.659 O5 C2 H14 109.963
H7 C3 H8 107.765 H7 C3 H9 107.913
H8 C3 H9 107.671 H10 C4 H11 108.348
H10 C4 H12 107.210 H11 C4 H12 107.639
H13 C2 H14 108.229

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