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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

HF/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7184 -0.0003 0.3929   1.7288 0.0004 -0.3445
H2 1.5978 -0.8814 1.0166   1.6257 0.8815 -0.9714
H3 2.7232 -0.0022 -0.0055   2.7220 0.0024 0.0820
H4 1.5998 0.8833 1.0135   1.6278 -0.8832 -0.9680
O5 0.8541 -0.0012 -0.6987   0.8341 0.0014 0.7224
C6 -1.0087 -1.2674 0.2445   -1.0015 1.2673 -0.2728
H7 -2.0922 -1.3247 0.2186   -2.0853 1.3245 -0.2774
H8 -0.6125 -2.1464 -0.2517   -0.6195 2.1464 0.2342
H9 -0.7077 -1.2993 1.2865   -0.6713 1.2991 -1.3060
C10 -1.0067 1.2686 0.2438   -0.9994 -1.2687 -0.2719
H11 -2.0900 1.3280 0.2173   -2.0830 -1.3282 -0.2758
H12 -0.7062 1.3002 1.2860   -0.6697 -1.3004 -1.3053
H13 -0.6086 2.1467 -0.2524   -0.6153 -2.1468 0.2353
C14 -0.5336 0.0000 -0.4611   -0.5463 -0.0001 0.4459
H15 -0.9528 0.0001 -1.4602   -0.9934 -0.0001 1.4329
Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 C6 H7 H8 H9 C10 H11 H12 H13 C14 H15
C1 1.0862 1.0809 1.0862 1.3924 3.0107 4.0379 3.2333 2.8934 3.0097 4.0373 2.8927 3.2313 2.4085 3.2510
H2 1.0862 1.7562 1.7647 2.0664 2.7457 3.8012 2.8451 2.3585 3.4645 4.3727 3.1844 3.9558 2.7392 3.6629
H3 1.0809 1.7562 1.7562 1.9935 3.9485 4.9987 3.9731 3.8888 3.9483 4.9986 3.8891 3.9724 3.2885 3.9533
H4 1.0862 1.7647 1.7562 2.0664 3.4671 4.3747 3.9591 3.1879 2.7450 3.8009 2.3593 2.8418 2.7397 3.6626
O5 1.3924 2.0664 1.9935 2.0664 2.4419 3.3576 2.6368 2.8399 2.4420 3.3577 2.8404 2.6368 1.4079 1.9608
C6 3.0107 2.7457 3.9485 3.4671 2.4419 1.0853 1.0844 1.0851 2.5359 2.8117 2.7873 3.4732 1.5264 2.1250
H7 4.0379 3.8012 4.9987 4.3747 3.3576 1.0853 1.7566 1.7487 2.8114 2.6527 3.1544 3.8044 2.1555 2.4232
H8 3.2333 2.8451 3.9731 3.9591 2.6368 1.0844 1.7566 1.7586 3.4732 3.8045 3.7753 4.2932 2.1581 2.4867
H9 2.8934 2.3585 3.8888 3.1879 2.8399 1.0851 1.7487 1.7586 2.7876 3.1554 2.5995 3.7753 2.1846 3.0484
C10 3.0097 3.4645 3.9483 2.7450 2.4420 2.5359 2.8114 3.4732 2.7876 1.0853 1.0851 1.0844 1.5264 2.1250
H11 4.0373 4.3727 4.9986 3.8009 3.3577 2.8117 2.6527 3.8045 3.1554 1.0853 1.7487 1.7566 2.1555 2.4229
H12 2.8927 3.1844 3.8891 2.3593 2.8404 2.7873 3.1544 3.7753 2.5995 1.0851 1.7487 1.7586 2.1846 3.0484
H13 3.2313 3.9558 3.9724 2.8418 2.6368 3.4732 3.8044 4.2932 3.7753 1.0844 1.7566 1.7586 2.1581 2.4870
C14 2.4085 2.7392 3.2885 2.7397 1.4079 1.5264 2.1555 2.1581 2.1846 1.5264 2.1555 2.1846 2.1581 1.0835
H15 3.2510 3.6629 3.9533 3.6626 1.9608 2.1250 2.4232 2.4867 3.0484 2.1250 2.4229 3.0484 2.4870 1.0835
Maximum atom distance is 4.9987Å between atoms H3 and H7.
picture of Propane, 2-methoxy-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O5 C14 118.652 O5 C14 C6 112.587
O5 C14 C10 112.596 C6 C14 C10 112.340
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.267 H2 C1 H4 108.645
H2 C1 O5 112.378 H3 C1 H4 108.268
H3 C1 O5 106.740 H4 C1 O5 112.376
O5 C14 H15 103.042 C6 C14 H15 107.810
H7 C6 H8 108.120 H7 C6 H9 107.355
H7 C6 C14 110.098 H8 C6 H9 108.311
H8 C6 C14 110.358 H9 C6 C14 112.455
C10 C14 H15 107.811 H11 C10 H12 107.355
H11 C10 H13 108.116 H11 C10 C14 110.097
H12 C10 H13 108.313 H12 C10 C14 112.455
H13 C10 C14 110.359

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