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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/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4445 0.0039 -0.3439   0.4416 -0.0057 -0.3475
C2 -0.7875 -0.6839 0.2404   -0.8009 -0.6661 0.2458
C3 1.7016 -0.7834 0.0261   1.6834 -0.8223 0.0107
C4 0.5576 1.4607 0.1065   0.5918 1.4474 0.1042
O5 -2.0034 -0.1056 -0.1579   -2.0065 -0.0593 -0.1414
H6 0.3351 -0.0095 -1.4251   0.3230 -0.0146 -1.4278
H7 1.6407 -1.8102 -0.3197   1.5960 -1.8468 -0.3363
H8 2.5841 -0.3369 -0.4187   2.5721 -0.3952 -0.4406
H9 1.8499 -0.8032 1.1025   1.8400 -0.8474 1.0858
H10 -0.2934 2.0503 -0.2177   -0.2481 2.0569 -0.2119
H11 0.6272 1.5309 1.1895   0.6719 1.5139 1.1867
H12 1.4443 1.9259 -0.3101   1.4854 1.8928 -0.3190
H13 -0.8238 -1.7103 -0.1006   -0.8637 -1.6908 -0.0965
H14 -0.7149 -0.7052 1.3275   -0.7199 -0.6910 1.3322
H15 -2.1189 0.7290 0.2605   -2.0994 0.7769 0.2792
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5271 1.5288 1.5290 2.4574 1.0868 2.1731 2.1679 2.1722 2.1790 2.1716 2.1667 2.1462 2.1542 2.7317
C2 1.5271 2.5003 2.5350 1.4041 2.1187 2.7346 3.4529 2.7772 2.8160 2.7941 3.4777 1.0822 1.0897 1.9415
C3 1.5288 2.5003 2.5203 3.7710 2.1383 1.0852 1.0845 1.0867 3.4742 2.8042 2.7422 2.6932 2.7458 4.1157
C4 1.5290 2.5350 2.5203 3.0136 2.1347 3.4719 2.7593 2.7906 1.0849 1.0875 1.0845 3.4650 2.7931 2.7790
O5 2.4574 1.4041 3.7710 3.0136 2.6615 4.0263 4.6007 4.1138 2.7523 3.3783 4.0045 1.9924 2.0558 0.9407
H6 1.0868 2.1187 2.1383 2.1347 2.6615 2.4838 2.4856 3.0518 2.4690 3.0486 2.4939 2.4475 3.0271 3.0674
H7 2.1731 2.7346 1.0852 3.4719 4.0263 2.4838 1.7523 1.7551 4.3191 3.8037 3.7413 2.4763 3.0795 4.5737
H8 2.1679 3.4529 1.0845 2.7593 4.6007 2.4856 1.7523 1.7523 3.7442 3.1471 2.5359 3.6880 3.7508 4.8699
H9 2.1722 2.7772 1.0867 2.7906 4.1138 3.0518 1.7551 1.7523 3.8052 2.6364 3.0997 3.0690 2.5765 4.3368
H10 2.1790 2.8160 3.4742 1.0849 2.7523 2.4690 4.3191 3.7442 3.8052 1.7600 1.7446 3.7996 3.1872 2.3037
H11 2.1716 2.7941 2.8042 1.0875 3.3783 3.0486 3.8037 3.1471 2.6364 1.7600 1.7528 3.7782 2.6115 3.0078
H12 2.1667 3.4777 2.7422 1.0845 4.0045 2.4939 3.7413 2.5359 3.0997 1.7446 1.7528 4.2907 3.7771 3.8019
H13 2.1462 1.0822 2.6932 3.4650 1.9924 2.4475 2.4763 3.6880 3.0690 3.7996 3.7782 4.2907 1.7497 2.7853
H14 2.1542 1.0897 2.7458 2.7931 2.0558 3.0271 3.0795 3.7508 2.5765 3.1872 2.6115 3.7771 1.7497 2.2730
H15 2.7317 1.9415 4.1157 2.7790 0.9407 3.0674 4.5737 4.8699 4.3368 2.3037 3.0078 3.8019 2.7853 2.2730
Maximum atom distance is 4.8699Å 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 113.862 C2 C1 C3 109.804
C2 C1 C4 112.091 C3 C1 C4 111.014
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.496 C1 C2 H14 109.681
C1 C3 H7 111.346 C1 C3 H8 110.965
C1 C3 H9 111.180 C1 C4 H10 111.824
C1 C4 H11 111.069 C1 C4 H12 110.852
C2 C1 H6 107.088 C2 O5 H15 110.220
C3 C1 H6 108.493 C4 C1 H6 108.195
O5 C2 H13 105.793 O5 C2 H14 110.406
H7 C3 H8 107.736 H7 C3 H9 107.824
H8 C3 H9 107.623 H10 C4 H11 108.227
H10 C4 H12 107.065 H11 C4 H12 107.613
H13 C2 H14 107.340

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