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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/6-311+G(3df,2p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7195 -0.0002 0.3904   1.7291 0.0003 -0.3453
H2 1.6014 -0.8811 1.0136   1.6273 0.8811 -0.9715
H3 2.7235 -0.0015 -0.0093   2.7224 0.0017 0.0804
H4 1.6029 0.8823 1.0116   1.6288 -0.8823 -0.9694
O5 0.8522 -0.0007 -0.6959   0.8338 0.0008 0.7180
C6 -1.0082 -1.2659 0.2445   -1.0016 1.2658 -0.2708
H7 -2.0913 -1.3085 0.2313   -2.0847 1.3084 -0.2859
H8 -0.6277 -2.1454 -0.2604   -0.6344 2.1454 0.2438
H9 -0.6931 -1.3008 1.2810   -0.6595 1.3007 -1.2987
C10 -1.0070 1.2666 0.2441   -1.0003 -1.2667 -0.2702
H11 -2.0901 1.3103 0.2308   -2.0833 -1.3104 -0.2852
H12 -0.6921 1.3014 1.2807   -0.6583 -1.3015 -1.2982
H13 -0.6256 2.1456 -0.2609   -0.6321 -2.1457 0.2446
C14 -0.5328 0.0000 -0.4610   -0.5447 -0.0000 0.4469
H15 -0.9544 0.0001 -1.4589   -0.9922 -0.0001 1.4335
Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 C6 H7 H8 H9 C10 H11 H12 H13 C14 H15
C1 1.0855 1.0807 1.0855 1.3900 3.0106 4.0323 3.2457 2.8820 3.0100 4.0319 2.8814 3.2447 2.4078 3.2511
H2 1.0855 1.7548 1.7634 2.0637 2.7477 3.7989 2.8619 2.3479 3.4654 4.3638 3.1772 3.9680 2.7397 3.6636
H3 1.0807 1.7548 1.7548 1.9933 3.9483 4.9949 3.9862 3.8764 3.9483 4.9950 3.8766 3.9863 3.2875 3.9533
H4 1.0855 1.7634 1.7548 2.0637 3.4672 4.3653 3.9700 3.1797 2.7475 3.7988 2.3484 2.8603 2.7401 3.6635
O5 1.3900 2.0637 1.9933 2.0637 2.4385 3.3518 2.6419 2.8261 2.4386 3.3519 2.8262 2.6420 1.4048 1.9611
C6 3.0106 2.7477 3.9483 3.4672 2.4385 1.0840 1.0832 1.0839 2.5325 2.7942 2.7865 3.4699 1.5252 2.1230
H7 4.0323 3.7989 4.9949 4.3653 3.3518 1.0840 1.7563 1.7484 2.7941 2.6188 3.1418 3.7844 2.1496 2.4212
H8 3.2457 2.8619 3.9862 3.9700 2.6419 1.0832 1.7563 1.7589 3.4699 3.7844 3.7762 4.2911 2.1569 2.4792
H9 2.8820 2.3479 3.8764 3.1797 2.8261 1.0839 1.7484 1.7589 2.7866 3.1420 2.6022 3.7762 2.1800 3.0443
C10 3.0100 3.4654 3.9483 2.7475 2.4386 2.5325 2.7941 3.4699 2.7866 1.0840 1.0839 1.0832 1.5252 2.1230
H11 4.0319 4.3638 4.9950 3.7988 3.3519 2.7942 2.6188 3.7844 3.1420 1.0840 1.7484 1.7563 2.1495 2.4211
H12 2.8814 3.1772 3.8766 2.3484 2.8262 2.7865 3.1418 3.7762 2.6022 1.0839 1.7484 1.7589 2.1800 3.0443
H13 3.2447 3.9680 3.9863 2.8603 2.6420 3.4699 3.7844 4.2911 3.7762 1.0832 1.7563 1.7589 2.1569 2.4793
C14 2.4078 2.7397 3.2875 2.7401 1.4048 1.5252 2.1496 2.1569 2.1800 1.5252 2.1495 2.1800 2.1569 1.0833
H15 3.2511 3.6636 3.9533 3.6635 1.9611 2.1230 2.4212 2.4792 3.0443 2.1230 2.4211 3.0443 2.4793 1.0833
Maximum atom distance is 4.9950Å 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 118.973 O5 C14 C6 112.596
O5 C14 C10 112.601 C6 C14 C10 112.242
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.207 H2 C1 H4 108.628
H2 C1 O5 112.368 H3 C1 H4 108.207
H3 C1 O5 106.895 H4 C1 O5 112.366
O5 C14 H15 103.274 C6 C14 H15 107.746
H7 C6 H8 108.266 H7 C6 H9 107.503
H7 C6 C14 109.784 H8 C6 H9 108.511
H8 C6 C14 110.418 H9 C6 C14 112.236
C10 C14 H15 107.746 H11 C10 H12 107.503
H11 C10 H13 108.265 H11 C10 C14 109.782
H12 C10 H13 108.511 H12 C10 C14 112.236
H13 C10 C14 110.420

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