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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

B1B95/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6919 -0.0002 0.4069   1.6793 -0.0001 0.4561
H2 1.5519 -0.8897 1.0346   1.5211 -0.8895 1.0795
H3 2.7173 -0.0017 0.0352   2.7152 -0.0015 0.1145
H4 1.5536 0.8911 1.0322   1.5227 0.8913 1.0771
O5 0.8609 -0.0009 -0.7223   0.8816 -0.0009 -0.6968
C6 -0.9972 -1.2633 0.2466   -1.0039 -1.2633 0.2175
H7 -2.0885 -1.3208 0.2444   -2.0947 -1.3209 0.1834
H8 -0.6048 -2.1497 -0.2565   -0.5969 -2.1498 -0.2739
H9 -0.6714 -1.2841 1.2904   -0.7087 -1.2841 1.2703
C10 -0.9957 1.2642 0.2462   -1.0026 1.2641 0.2169
H11 -2.0870 1.3232 0.2435   -2.0933 1.3230 0.1824
H12 -0.6703 1.2848 1.2900   -0.7078 1.2849 1.2698
H13 -0.6019 2.1500 -0.2571   -0.5943 2.1499 -0.2746
C14 -0.5355 0.0000 -0.4673   -0.5216 -0.0000 -0.4827
H15 -0.9664 0.0001 -1.4730   -0.9230 -0.0000 -1.5006
Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 C6 H7 H8 H9 C10 H11 H12 H13 C14 H15
C1 1.0976 1.0908 1.0976 1.4020 2.9752 4.0077 3.2148 2.8309 2.9745 4.0072 2.8304 3.2134 2.3928 3.2558
H2 1.0976 1.7736 1.7808 2.0866 2.6941 3.7500 2.8117 2.2724 3.4280 4.3317 3.1196 3.9429 2.7211 3.6635
H3 1.0908 1.7736 1.7736 2.0050 3.9286 4.9880 3.9668 3.8346 3.9286 4.9880 3.8349 3.9664 3.2914 3.9805
H4 1.0976 1.7808 1.7736 2.0866 3.4300 4.3334 3.9454 3.1223 2.6937 3.7500 2.2731 2.8095 2.7215 3.6634
O5 1.4020 2.0866 2.0050 2.0866 2.4464 3.3728 2.6424 2.8364 2.4465 3.3728 2.8367 2.6424 1.4195 1.9755
C6 2.9752 2.6941 3.9286 3.4300 2.4464 1.0929 1.0922 1.0936 2.5274 2.8066 2.7728 3.4728 1.5228 2.1341
H7 4.0077 3.7500 4.9880 4.3334 3.3728 1.0929 1.7719 1.7617 2.8065 2.6440 3.1455 3.8089 2.1594 2.4400
H8 3.2148 2.8117 3.9668 3.9454 2.6424 1.0922 1.7719 1.7739 3.4728 3.8089 3.7673 4.2997 2.1612 2.4965
H9 2.8309 2.2724 3.8346 3.1223 2.8364 1.0936 1.7617 1.7739 2.7730 3.1461 2.5690 3.7673 2.1811 3.0615
C10 2.9745 3.4280 3.9286 2.6937 2.4465 2.5274 2.8065 3.4728 2.7730 1.0929 1.0936 1.0922 1.5228 2.1341
H11 4.0072 4.3317 4.9880 3.7500 3.3728 2.8066 2.6440 3.8089 3.1461 1.0929 1.7617 1.7719 2.1594 2.4398
H12 2.8304 3.1196 3.8349 2.2731 2.8367 2.7728 3.1455 3.7673 2.5690 1.0936 1.7617 1.7739 2.1811 3.0615
H13 3.2134 3.9429 3.9664 2.8095 2.6424 3.4728 3.8089 4.2997 3.7673 1.0922 1.7719 1.7739 2.1612 2.4967
C14 2.3928 2.7211 3.2914 2.7215 1.4195 1.5228 2.1594 2.1612 2.1811 1.5228 2.1594 2.1811 2.1612 1.0941
H15 3.2558 3.6635 3.9805 3.6634 1.9755 2.1341 2.4400 2.4965 3.0615 2.1341 2.4398 3.0615 2.4967 1.0941
Maximum atom distance is 4.9880Å 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 116.002 O5 C14 C6 112.454
O5 C14 C10 112.460 C6 C14 C10 112.171
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.282 H2 C1 H4 108.438
H2 C1 O5 112.619 H3 C1 H4 108.283
H3 C1 O5 106.424 H4 C1 O5 112.616
O5 C14 H15 102.846 C6 C14 H15 108.154
H7 C6 H8 108.369 H7 C6 H9 107.365
H7 C6 C14 110.212 H8 C6 H9 108.490
H8 C6 C14 110.388 H9 C6 C14 111.898
C10 C14 H15 108.154 H11 C10 H12 107.365
H11 C10 H13 108.368 H11 C10 C14 110.211
H12 C10 H13 108.491 H12 C10 C14 111.899
H13 C10 C14 110.390

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