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Geometry for C4H10O (Propane, 2-methoxy-) 1A' CS

1910171554
InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3 INChIKey=RMGHERXMTMUMMV-UHFFFAOYSA-N

B3LYP/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.7067 -0.0000 -0.4563   -1.7194 -0.0000 0.4058
H2 -1.5339 -0.8994 -1.0846   -1.5652 0.8994 1.0388
H3 -2.7661 -0.0003 -0.1370   -2.7690 0.0002 0.0554
H4 -1.5342 0.8997 -1.0842   -1.5655 -0.8997 1.0385
O5 -0.9176 -0.0001 0.7843   -0.8941 0.0001 -0.8111
C6 1.0261 -1.2948 -0.2547   1.0181 1.2949 0.2848
H7 2.1248 -1.3432 -0.2116   2.1176 1.3433 0.2741
H8 0.6164 -2.1915 0.2345   0.6229 2.1915 -0.2163
H9 0.7230 -1.2965 -1.3118   0.6839 1.2966 1.3324
C10 1.0259 1.2949 -0.2546   1.0180 -1.2949 0.2848
H11 2.1246 1.3435 -0.2115   2.1175 -1.3434 0.2741
H12 0.7228 1.2966 -1.3117   0.6839 -1.2965 1.3325
H13 0.6160 2.1915 0.2346   0.6228 -2.1915 -0.2162
C14 0.5317 0.0000 0.4839   0.5457 0.0000 -0.4680
H15 0.9850 0.0000 1.4996   1.0288 -0.0000 -1.4699
Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 C6 H7 H8 H9 C10 H11 H12 H13 C14 H15
C1 1.1106 1.1065 1.1106 1.4704 3.0308 4.0675 3.2675 2.8837 3.0307 4.0674 2.8836 3.2673 2.4279 3.3274
H2 1.1106 1.7957 1.7991 2.1636 2.7200 3.7874 2.8342 2.3027 3.4722 4.3792 3.1570 3.9895 2.7451 3.7191
H3 1.1065 1.7957 1.7957 2.0654 4.0089 5.0725 4.0473 3.9031 4.0089 5.0725 3.9031 4.0474 3.3558 4.0927
H4 1.1106 1.7991 1.7957 2.1636 3.4726 4.3795 3.9899 3.1575 2.7200 3.7875 2.3029 2.8340 2.7452 3.7191
O5 1.4704 2.1636 2.0654 2.1636 2.5561 3.4716 2.7309 2.9607 2.5562 3.4716 2.9607 2.7309 1.4801 2.0326
C6 3.0308 2.7200 4.0089 3.4726 2.5561 1.1006 1.1006 1.0997 2.5897 2.8582 2.8151 3.5443 1.5705 2.1808
H7 4.0675 3.7874 5.0725 4.3795 3.4716 1.1006 1.7872 1.7826 2.8582 2.6868 3.1850 3.8691 2.1968 2.4560
H8 3.2675 2.8342 4.0473 3.9899 2.7309 1.1006 1.7872 1.7897 3.5443 3.8691 3.8169 4.3831 2.2073 2.5572
H9 2.8837 2.3027 3.9031 3.1575 2.9607 1.0997 1.7826 1.7897 2.8151 3.1851 2.5931 3.8169 2.2230 3.1070
C10 3.0307 3.4722 4.0089 2.7200 2.5562 2.5897 2.8582 3.5443 2.8151 1.1006 1.0997 1.1006 1.5705 2.1808
H11 4.0674 4.3792 5.0725 3.7875 3.4716 2.8582 2.6868 3.8691 3.1851 1.1006 1.7826 1.7871 2.1968 2.4560
H12 2.8836 3.1570 3.9031 2.3029 2.9607 2.8151 3.1850 3.8169 2.5931 1.0997 1.7826 1.7897 2.2230 3.1070
H13 3.2673 3.9895 4.0474 2.8340 2.7309 3.5443 3.8691 4.3831 3.8169 1.1006 1.7871 1.7897 2.2073 2.5572
C14 2.4279 2.7451 3.3558 2.7452 1.4801 1.5705 2.1968 2.2073 2.2230 1.5705 2.1968 2.2230 2.2073 1.1123
H15 3.3274 3.7191 4.0927 3.7191 2.0326 2.1808 2.4560 2.5572 3.1070 2.1808 2.4560 3.1070 2.5572 1.1123
Maximum atom distance is 5.0725Å between atoms H3 and H11.
picture of Propane, 2-methoxy-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O5 C14 110.744 O5 C14 C6 113.807
O5 C14 C10 113.808 C6 C14 C10 111.074
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.183 H2 C1 H4 108.186
H2 C1 O5 113.186 H3 C1 H4 108.183
H3 C1 O5 105.684 H4 C1 O5 113.185
O5 C14 H15 102.337 C6 C14 H15 107.527
H7 C6 H8 108.567 H7 C6 H9 108.226
H7 C6 C14 109.398 H8 C6 H9 108.866
H8 C6 C14 110.212 H9 C6 C14 111.502
C10 C14 H15 107.528 H11 C10 H12 108.226
H11 C10 H13 108.567 H11 C10 C14 109.398
H12 C10 H13 108.866 H12 C10 C14 111.502
H13 C10 C14 110.212

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