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 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

B3LYP/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4492 0.0043 -0.3430   0.4593 0.0096 -0.3292
C2 -0.7886 -0.6826 0.2530   -0.7795 -0.6974 0.2406
C3 1.7122 -0.7917 0.0189   1.7293 -0.7491 0.0849
C4 0.5678 1.4675 0.1083   0.5288 1.4826 0.1001
O5 -2.0303 -0.1111 -0.1620   -2.0210 -0.1635 -0.2220
H6 0.3272 -0.0103 -1.4352   0.3716 -0.0262 -1.4241
H7 1.6472 -1.8285 -0.3303   1.7000 -1.7929 -0.2481
H8 2.6028 -0.3426 -0.4334   2.6225 -0.2859 -0.3477
H9 1.8688 -0.8135 1.1050   1.8527 -0.7491 1.1755
H10 -0.3014 2.0623 -0.1955   -0.3445 2.0508 -0.2404
H11 0.6658 1.5363 1.2000   0.5913 1.5719 1.1929
H12 1.4501 1.9438 -0.3329   1.4127 1.9729 -0.3221
H13 -0.8299 -1.7245 -0.0799   -0.7855 -1.7454 -0.0753
H14 -0.7159 -0.6896 1.3532   -0.7407 -0.6843 1.3425
H15 -2.1158 0.7703 0.2221   -2.1395 0.7218 0.1440
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5360 1.5362 1.5358 2.4887 1.0990 2.1897 2.1833 2.1866 2.1956 2.1851 2.1825 2.1666 2.1716 2.7359
C2 1.5360 2.5141 2.5464 1.4285 2.1323 2.7544 3.4769 2.7937 2.8237 2.8171 3.5005 1.0945 1.1026 1.9681
C3 1.5362 2.5141 2.5341 3.8081 2.1548 1.0960 1.0952 1.0976 3.4994 2.8124 2.7705 2.7096 2.7724 4.1394
C4 1.5358 2.5464 2.5341 3.0521 2.1504 3.4960 2.7769 2.8088 1.0961 1.0983 1.0954 3.4897 2.8019 2.7750
O5 2.4887 1.4285 3.8081 3.0521 2.6811 4.0622 4.6468 4.1595 2.7774 3.4406 4.0453 2.0126 2.0876 0.9653
H6 1.0990 2.1323 2.1548 2.1504 2.6811 2.5038 2.5085 3.0780 2.4956 3.0742 2.5089 2.4726 3.0536 3.0535
H7 2.1897 2.7544 1.0960 3.4960 4.0622 2.5038 1.7697 1.7719 4.3536 3.8246 3.7775 2.4920 3.1170 4.6065
H8 2.1833 3.4769 1.0952 2.7769 4.6468 2.5085 1.7697 1.7684 3.7782 3.1544 2.5625 3.7173 3.7850 4.8922
H9 2.1866 2.7937 1.0976 2.8088 4.1595 3.0780 1.7719 1.7684 3.8304 2.6416 3.1378 3.0850 2.5995 4.3778
H10 2.1956 2.8237 3.4994 1.0961 2.7774 2.4956 4.3536 3.7782 3.8304 1.7775 1.7608 3.8253 3.1849 2.2662
H11 2.1851 2.8171 2.8124 1.0983 3.4406 3.0742 3.8246 3.1544 2.6416 1.7775 1.7694 3.8089 2.6243 3.0463
H12 2.1825 3.5005 2.7705 1.0954 4.0453 2.5089 3.7775 2.5625 3.1378 1.7608 1.7694 4.3265 3.8038 3.7948
H13 2.1666 1.0945 2.7096 3.4897 2.0126 2.4726 2.4920 3.7173 3.0850 3.8253 3.8089 4.3265 1.7714 2.8229
H14 2.1716 1.1026 2.7724 2.8019 2.0876 3.0536 3.1170 3.7850 2.5995 3.1849 2.6243 3.8038 1.7714 2.3174
H15 2.7359 1.9681 4.1394 2.7750 0.9653 3.0535 4.6065 4.8922 4.3778 2.2662 3.0463 3.7948 2.8229 2.3174
Maximum atom distance is 4.8922Å 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 114.129 C2 C1 C3 109.840
C2 C1 C4 111.981 C3 C1 C4 111.159
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.760 C1 C2 H14 109.684
C1 C3 H7 111.494 C1 C3 H8 111.026
C1 C3 H9 111.148 C1 C4 H10 111.982
C1 C4 H11 111.018 C1 C4 H12 110.982
C2 C1 H6 106.869 C2 O5 H15 109.068
C3 C1 H6 108.571 C4 C1 H6 108.257
O5 C2 H13 105.050 O5 C2 H14 110.474
H7 C3 H8 107.730 H7 C3 H9 107.756
H8 C3 H9 107.505 H10 C4 H11 108.195
H10 C4 H12 106.925 H11 C4 H12 107.533
H13 C2 H14 107.456

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