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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

CID/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7068 -0.0002 0.4025   1.7177 0.0003 -0.3528
H2 1.5754 -0.8862 1.0260   1.6045 0.8862 -0.9799
H3 2.7207 -0.0018 0.0129   2.7199 0.0020 0.0661
H4 1.5772 0.8877 1.0235   1.6063 -0.8876 -0.9773
O5 0.8566 -0.0009 -0.7159   0.8355 0.0010 0.7405
C6 -1.0020 -1.2648 0.2470   -0.9944 1.2647 -0.2761
H7 -2.0898 -1.3201 0.2385   -2.0821 1.3199 -0.2991
H8 -0.6085 -2.1449 -0.2582   -0.6159 2.1449 0.2403
H9 -0.6804 -1.2893 1.2872   -0.6428 1.2892 -1.3065
C10 -1.0005 1.2657 0.2466   -0.9928 -1.2658 -0.2754
H11 -2.0882 1.3223 0.2377   -2.0804 -1.3225 -0.2981
H12 -0.6791 1.2901 1.2868   -0.6414 -1.2902 -1.3059
H13 -0.6058 2.1452 -0.2588   -0.6129 -2.1452 0.2413
C14 -0.5391 0.0000 -0.4632   -0.5523 -0.0000 0.4474
H15 -0.9660 0.0001 -1.4656   -1.0081 -0.0001 1.4369
Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 C6 H7 H8 H9 C10 H11 H12 H13 C14 H15
C1 1.0913 1.0862 1.0912 1.4049 2.9934 4.0228 3.2244 2.8536 2.9927 4.0223 2.8530 3.2231 2.4069 3.2609
H2 1.0913 1.7664 1.7738 2.0820 2.7190 3.7739 2.8290 2.3064 3.4458 4.3499 3.1444 3.9494 2.7339 3.6677
H3 1.0862 1.7664 1.7664 2.0015 3.9381 4.9929 3.9686 3.8534 3.9381 4.9930 3.8537 3.9685 3.2943 3.9721
H4 1.0912 1.7738 1.7664 2.0820 3.4479 4.3517 3.9518 3.1473 2.7186 3.7738 2.3070 2.8269 2.7344 3.6676
O5 1.4049 2.0820 2.0015 2.0820 2.4452 3.3664 2.6369 2.8346 2.4453 3.3664 2.8348 2.6369 1.4184 1.9708
C6 2.9934 2.7190 3.9381 3.4479 2.4452 1.0893 1.0884 1.0891 2.5305 2.8060 2.7772 3.4700 1.5227 2.1294
H7 4.0228 3.7739 4.9929 4.3517 3.3664 1.0893 1.7667 1.7571 2.8059 2.6424 3.1467 3.8023 2.1540 2.4309
H8 3.2244 2.8290 3.9686 3.9518 2.6369 1.0884 1.7667 1.7679 3.4700 3.8023 3.7672 4.2901 2.1559 2.4873
H9 2.8536 2.3064 3.8534 3.1473 2.8346 1.0891 1.7571 1.7679 2.7774 3.1471 2.5794 3.7672 2.1786 3.0532
C10 2.9927 3.4458 3.9381 2.7186 2.4453 2.5305 2.8059 3.4700 2.7774 1.0893 1.0891 1.0884 1.5227 2.1294
H11 4.0223 4.3499 4.9930 3.7738 3.3664 2.8060 2.6424 3.8023 3.1471 1.0893 1.7571 1.7667 2.1540 2.4308
H12 2.8530 3.1444 3.8537 2.3070 2.8348 2.7772 3.1467 3.7672 2.5794 1.0891 1.7571 1.7679 2.1786 3.0532
H13 3.2231 3.9494 3.9685 2.8269 2.6369 3.4700 3.8023 4.2901 3.7672 1.0884 1.7667 1.7679 2.1559 2.4875
C14 2.4069 2.7339 3.2943 2.7344 1.4184 1.5227 2.1540 2.1559 2.1786 1.5227 2.1540 2.1786 2.1559 1.0895
H15 3.2609 3.6677 3.9721 3.6676 1.9708 2.1294 2.4309 2.4873 3.0532 2.1294 2.4308 3.0532 2.4875 1.0895
Maximum atom distance is 4.9930Å 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 116.975 O5 C14 C6 112.439
O5 C14 C10 112.445 C6 C14 C10 112.391
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.430 H2 C1 H4 108.733
H2 C1 O5 112.433 H3 C1 H4 108.431
H3 C1 O5 106.219 H4 C1 O5 112.430
O5 C14 H15 102.807 C6 C14 H15 108.062
H7 C6 H8 108.443 H7 C6 H9 107.534
H7 C6 C14 110.002 H8 C6 H9 108.568
H8 C6 C14 110.200 H9 C6 C14 111.989
C10 C14 H15 108.062 H11 C10 H12 107.534
H11 C10 H13 108.442 H11 C10 C14 110.000
H12 C10 H13 108.568 H12 C10 C14 111.989
H13 C10 C14 110.202

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