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Geometry for C4H10O (Ethanol, 1,1-dimethyl-) 1A' CS

1910171554
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 INChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N

MP2=FULL/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0028 0.0204 0.0000   0.0076 0.0000 0.0191
O2 -0.4782 1.3608 0.0000   0.2528 0.0000 1.4201
C3 1.5016 0.1377 0.0000   1.3753 0.0000 -0.6185
C4 -0.4782 -0.7008 1.2449   -0.7610 1.2449 -0.3751
C5 -0.4782 -0.7008 -1.2449   -0.7610 -1.2449 -0.3751
H6 -1.4380 1.3259 0.0000   -0.6001 0.0000 1.8617
H7 1.9591 -0.8465 0.0000   1.2896 0.0000 -1.7004
H8 1.8279 0.6798 -0.8815   1.9259 -0.8815 -0.3069
H9 1.8279 0.6798 0.8815   1.9259 0.8815 -0.3069
H10 -0.0860 -1.7131 1.2848   -0.9173 1.2848 -1.4493
H11 -0.0860 -1.7131 -1.2848   -0.9173 -1.2848 -1.4493
H12 -0.1527 -0.1609 2.1279   -0.2120 2.1279 -0.0650
H13 -1.5643 -0.7581 1.2545   -1.7349 1.2545 0.1091
H14 -0.1527 -0.1609 -2.1279   -0.2120 -2.1279 -0.0650
H15 -1.5643 -0.7581 -1.2545   -1.7349 -1.2545 0.1091
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4223 1.5089 1.5152 1.5152 1.9402 2.1448 2.1361 2.1361 2.1592 2.1592 2.1408 2.1490 2.1408 2.1490
O2 1.4223 2.3271 2.4083 2.4083 0.9605 3.2882 2.5610 2.5610 3.3546 3.3546 2.6361 2.6913 2.6361 2.6913
C3 1.5089 2.3271 2.4845 2.4845 3.1707 1.0853 1.0850 1.0850 2.7562 2.7562 2.7118 3.4317 2.7118 3.4317
C4 1.5152 2.4083 2.4845 2.4897 2.5649 2.7406 3.4271 2.7122 1.0863 2.7527 1.0850 1.0877 3.4311 2.7258
C5 1.5152 2.4083 2.4845 2.4897 2.5649 2.7406 2.7122 3.4271 2.7527 1.0863 3.4311 2.7258 1.0850 1.0877
H6 1.9402 0.9605 3.1707 2.5649 2.5649 4.0323 3.4439 3.4439 3.5657 3.5657 2.8966 2.4358 2.8966 2.4358
H7 2.1448 3.2882 1.0853 2.7406 2.7406 4.0323 1.7674 1.7674 2.5659 2.5659 3.0753 3.7411 3.0753 3.7411
H8 2.1361 2.5610 1.0850 3.4271 2.7122 3.4439 1.7674 1.7629 3.7525 3.0905 3.6994 4.2588 2.4865 3.7032
H9 2.1361 2.5610 1.0850 2.7122 3.4271 3.4439 1.7674 1.7629 3.0905 3.7525 2.4865 3.7032 3.6994 4.2588
H10 2.1592 3.3546 2.7562 1.0863 2.7527 3.5657 2.5659 3.7525 3.0905 2.5696 1.7676 1.7602 3.7497 3.0896
H11 2.1592 3.3546 2.7562 2.7527 1.0863 3.5657 2.5659 3.0905 3.7525 2.5696 3.7497 3.0896 1.7676 1.7602
H12 2.1408 2.6361 2.7118 1.0850 3.4311 2.8966 3.0753 3.6994 2.4865 1.7676 3.7497 1.7641 4.2557 3.7135
H13 2.1490 2.6913 3.4317 1.0877 2.7258 2.4358 3.7411 4.2588 3.7032 1.7602 3.0896 1.7641 3.7135 2.5090
H14 2.1408 2.6361 2.7118 3.4311 1.0850 2.8966 3.0753 2.4865 3.6994 3.7497 1.7676 4.2557 3.7135 1.7641
H15 2.1490 2.6913 3.4317 2.7258 1.0877 2.4358 3.7411 3.7032 4.2588 3.0896 1.7602 3.7135 2.5090 1.7641
Maximum atom distance is 4.2588Å between atoms H8 and H13.
picture of Ethanol, 1,1-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C5 C1 C9 139.014 C5 C1 C13 94.542
C5 C1 O15 28.354 C9 C1 C13 119.582
C9 C1 O15 167.274 C13 C1 O15 71.431
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 33.682 C1 C5 H3 34.679
C1 C5 H4 34.757 C1 C9 H6 30.640
C1 C9 H7 65.871 C1 C9 H8 65.629
C1 C13 H10 66.189 C1 C13 H11 44.314
C1 C13 H12 65.475 C1 O15 H14 65.475
H2 C5 H3 56.775 H2 C5 H4 58.876
H3 C5 H4 59.930 H6 C9 H7 96.013
H6 C9 H8 75.170 H7 C9 H8 60.084
H10 C13 H11 56.260 H10 C13 H12 60.205
H11 C13 H12 97.391

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