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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 0.4521 0.0031 -0.3491   -0.4551 0.0147 -0.3448
C2 -0.7715 -0.7082 0.2308   0.7561 -0.7272 0.2226
C3 1.7270 -0.7517 0.0326   -1.7444 -0.7095 0.0478
C4 0.5159 1.4625 0.1040   -0.4792 1.4745 0.1109
O5 -2.0070 -0.1141 -0.1575   2.0021 -0.1627 -0.1765
H6 0.3437 -0.0141 -1.4385   -0.3574 -0.0034 -1.4352
H7 1.6908 -1.7888 -0.3070   -1.7366 -1.7466 -0.2935
H8 2.6061 -0.2826 -0.4116   -2.6160 -0.2184 -0.3874
H9 1.8638 -0.7570 1.1172   -1.8712 -0.7132 1.1336
H10 -0.3643 2.0180 -0.2232   0.4113 2.0088 -0.2238
H11 0.5804 1.5261 1.1944   -0.5319 1.5378 1.2020
H12 1.3921 1.9628 -0.3109   -1.3467 1.9966 -0.2950
H13 -0.8085 -1.7355 -0.1361   0.7647 -1.7545 -0.1461
H14 -0.6830 -0.7540 1.3254   0.6768 -0.7726 1.3179
H15 -2.1061 0.7036 0.3395   2.1258 0.6515 0.3207
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5295 1.5300 1.5294 2.4693 1.0949 2.1788 2.1738 2.1727 2.1776 2.1722 2.1738 2.1581 2.1600 2.7403
C2 1.5295 2.5067 2.5270 1.4248 2.1242 2.7422 3.4644 2.7808 2.7936 2.7836 3.4798 1.0915 1.0991 1.9458
C3 1.5300 2.5067 2.5248 3.7928 2.1498 1.0918 1.0910 1.0932 3.4800 2.8023 2.7565 2.7249 2.7348 4.1116
C4 1.5294 2.5270 2.5248 2.9865 2.1423 3.4814 2.7713 2.7874 1.0911 1.0941 1.0909 3.4698 2.8004 2.7399
O5 2.4693 1.4248 3.7928 2.9865 2.6790 4.0620 4.6232 4.1257 2.6923 3.3485 3.9863 2.0164 2.0884 0.9620
H6 1.0949 2.1242 2.1498 2.1423 2.6790 2.4989 2.4990 3.0650 2.4713 3.0595 2.5057 2.4469 3.0399 3.1110
H7 2.1788 2.7422 1.0918 3.4814 4.0620 2.4989 1.7656 1.7671 4.3268 3.8046 3.7634 2.5057 3.0610 4.5876
H8 2.1738 3.4644 1.0910 2.7713 4.6232 2.4990 1.7656 1.7644 3.7618 3.1550 2.5545 3.7211 3.7494 4.8726
H9 2.1727 2.7808 1.0932 2.7874 4.1257 3.0650 1.7671 1.7644 3.8029 2.6202 3.1079 3.1096 2.5553 4.3010
H10 2.1776 2.7936 3.4800 1.0911 2.6923 2.4713 4.3268 3.7618 3.8029 1.7732 1.7595 3.7807 3.1912 2.2535
H11 2.1722 2.7836 2.8023 1.0941 3.3485 3.0595 3.8046 3.1550 2.6202 1.7732 1.7651 3.7865 2.6101 2.9369
H12 2.1738 3.4798 2.7565 1.0909 3.9863 2.5057 3.7634 2.5545 3.1079 1.7595 1.7651 4.3071 3.7901 3.7745
H13 2.1581 1.0915 2.7249 3.4698 2.0164 2.4469 2.5057 3.7211 3.1096 3.7807 3.7865 4.3071 1.7650 2.8034
H14 2.1600 1.0991 2.7348 2.8004 2.0884 3.0399 3.0610 3.7494 2.5553 3.1912 2.6101 3.7901 1.7650 2.2632
H15 2.7403 1.9458 4.1116 2.7399 0.9620 3.1110 4.5876 4.8726 4.3010 2.2535 2.9369 3.7745 2.8034 2.2632
Maximum atom distance is 4.8726Å 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 113.354 C2 C1 C3 110.033
C2 C1 C4 111.399 C3 C1 C4 111.227
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.718 C1 C2 H14 109.424
C1 C3 H7 111.309 C1 C3 H8 110.961
C1 C3 H9 110.744 C1 C4 H10 111.295
C1 C4 H11 110.680 C1 C4 H12 111.001
C2 C1 H6 106.903 C2 O5 H15 107.637
C3 C1 H6 108.839 C4 C1 H6 108.296
O5 C2 H13 105.750 O5 C2 H14 111.015
H7 C3 H8 107.973 H7 C3 H9 107.944
H8 C3 H9 107.767 H10 C4 H11 108.475
H10 C4 H12 107.486 H11 C4 H12 107.763
H13 C2 H14 107.354

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