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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

G3B3
This model chemistry uses a geometry from B3LYP/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7207 -0.0002 0.4056   1.7324 0.0003 -0.3526
H2 1.5926 -0.8917 1.0371   1.6236 0.8918 -0.9878
H3 2.7417 -0.0013 0.0135   2.7408 0.0016 0.0706
H4 1.5939 0.8928 1.0352   1.6250 -0.8928 -0.9858
O5 0.8666 -0.0007 -0.7210   0.8441 0.0008 0.7473
C6 -1.0119 -1.2744 0.2471   -1.0040 1.2743 -0.2781
H7 -2.1067 -1.3246 0.2466   -2.0983 1.3244 -0.3112
H8 -0.6267 -2.1613 -0.2670   -0.6348 2.1613 0.2474
H9 -0.6827 -1.3096 1.2920   -0.6428 1.3094 -1.3125
C10 -1.0108 1.2751 0.2467   -1.0027 -1.2752 -0.2775
H11 -2.1056 1.3263 0.2459   -2.0969 -1.3265 -0.3103
H12 -0.6819 1.3101 1.2917   -0.6418 -1.3103 -1.3119
H13 -0.6247 2.1615 -0.2674   -0.6324 -2.1615 0.2483
C14 -0.5421 0.0000 -0.4636   -0.5561 -0.0000 0.4467
H15 -0.9679 0.0001 -1.4744   -1.0126 -0.0000 1.4440
Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 C6 H7 H8 H9 C10 H11 H12 H13 C14 H15
C1 1.1000 1.0936 1.1000 1.4138 3.0193 4.0532 3.2609 2.8769 3.0187 4.0529 2.8766 3.2598 2.4241 3.2807
H2 1.1000 1.7779 1.7846 2.1005 2.7484 3.8075 2.8702 2.3273 3.4781 4.3843 3.1758 3.9925 2.7576 3.6958
H3 1.0936 1.7779 1.7779 2.0138 3.9705 5.0311 4.0113 3.8823 3.9705 5.0312 3.8826 4.0111 3.3183 3.9968
H4 1.1000 1.7846 1.7779 2.1004 3.4797 4.3856 3.9943 3.1779 2.7481 3.8075 2.3278 2.8685 2.7579 3.6957
O5 1.4138 2.1005 2.0138 2.1004 2.4675 3.3955 2.6654 2.8576 2.4675 3.3956 2.8578 2.6655 1.4321 1.9831
C6 3.0193 2.7484 3.9705 3.4797 2.4675 1.0960 1.0951 1.0961 2.5494 2.8213 2.8071 3.4957 1.5329 2.1424
H7 4.0532 3.8075 5.0311 4.3856 3.3955 1.0960 1.7760 1.7666 2.8212 2.6509 3.1724 3.8228 2.1695 2.4523
H8 3.2609 2.8702 4.0113 3.9943 2.6654 1.0951 1.7760 1.7774 3.4957 3.8228 3.8057 4.3228 2.1719 2.4992
H9 2.8769 2.3273 3.8823 3.1779 2.8576 1.0961 1.7666 1.7774 2.8072 3.1728 2.6196 3.8057 2.1947 3.0740
C10 3.0187 3.4781 3.9705 2.7481 2.4675 2.5494 2.8212 3.4957 2.8072 1.0960 1.0961 1.0951 1.5329 2.1424
H11 4.0529 4.3843 5.0312 3.8075 3.3956 2.8213 2.6509 3.8228 3.1728 1.0960 1.7666 1.7760 2.1695 2.4521
H12 2.8766 3.1758 3.8826 2.3278 2.8578 2.8071 3.1724 3.8057 2.6196 1.0961 1.7666 1.7774 2.1948 3.0740
H13 3.2598 3.9925 4.0111 2.8685 2.6655 3.4957 3.8228 4.3228 3.8057 1.0951 1.7760 1.7774 2.1719 2.4993
C14 2.4241 2.7576 3.3183 2.7579 1.4321 1.5329 2.1695 2.1719 2.1947 1.5329 2.1695 2.1948 2.1719 1.0968
H15 3.2807 3.6958 3.9968 3.6957 1.9831 2.1424 2.4523 2.4992 3.0740 2.1424 2.4521 3.0740 2.4993 1.0968
Maximum atom distance is 5.0312Å 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 116.811 O5 C14 C6 112.606
O5 C14 C10 112.611 C6 C14 C10 112.518
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.284 H2 C1 H4 108.416
H2 C1 O5 112.755 H3 C1 H4 108.285
H3 C1 O5 106.157 H4 C1 O5 112.753
O5 C14 H15 102.483 C6 C14 H15 107.959
H7 C6 H8 108.304 H7 C6 H9 107.395
H7 C6 C14 110.121 H8 C6 H9 108.414
H8 C6 C14 110.359 H9 C6 C14 112.122
C10 C14 H15 107.958 H11 C10 H12 107.395
H11 C10 H13 108.303 H11 C10 C14 110.120
H12 C10 H13 108.414 H12 C10 C14 112.123
H13 C10 C14 110.361

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