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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

HF/daug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0007 0.0205 0.0000   0.0007 -0.0003 0.0205
O2 -0.4847 1.3497 0.0000   0.4347 -0.2144 1.3497
C3 1.5167 0.1441 0.0000   -1.3602 0.6709 0.1441
C4 -0.4847 -0.6999 1.2571   -0.1213 -1.3418 -0.6999
C5 -0.4847 -0.6999 -1.2571   0.9908 0.9130 -0.6999
H6 -1.4249 1.3536 0.0000   1.2779 -0.6303 1.3536
H7 1.9821 -0.8343 0.0000   -1.7776 0.8767 -0.8343
H8 1.8494 0.6848 -0.8769   -1.2707 1.6045 0.6848
H9 1.8494 0.6848 0.8769   -2.0465 0.0316 0.6848
H10 -0.0998 -1.7120 1.3005   -0.4857 -1.2105 -1.7120
H11 -0.0998 -1.7120 -1.3005   0.6648 1.1222 -1.7120
H12 -0.1599 -0.1692 2.1431   -0.8046 -1.9928 -0.1692
H13 -1.5688 -0.7565 1.2749   0.8430 -1.8374 -0.7565
H14 -0.1599 -0.1692 -2.1431   1.0913 1.8513 -0.1692
H15 -1.5688 -0.7565 -1.2749   1.9709 0.4495 -0.7565
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4146 1.5225 1.5276 1.5276 1.9507 2.1592 2.1525 2.1525 2.1686 2.1686 2.1574 2.1652 2.1574 2.1652
O2 1.4146 2.3365 2.4044 2.4044 0.9402 3.2947 2.5806 2.5806 3.3487 3.3487 2.6468 2.6902 2.6468 2.6902
C3 1.5225 2.3365 2.5096 2.5096 3.1805 1.0834 1.0826 1.0826 2.7838 2.7838 2.7390 3.4579 2.7390 3.4579
C4 1.5276 2.4044 2.5096 2.5141 2.5848 2.7719 3.4525 2.7404 1.0837 2.7773 1.0827 1.0857 3.4566 2.7549
C5 1.5276 2.4044 2.5096 2.5141 2.5848 2.7719 2.7404 3.4525 2.7773 1.0837 3.4566 2.7549 1.0827 1.0857
H6 1.9507 0.9402 3.1805 2.5848 2.5848 4.0489 3.4550 3.4550 3.5840 3.5840 2.9176 2.4696 2.9176 2.4696
H7 2.1592 3.2947 1.0834 2.7719 2.7719 4.0489 1.7590 1.7590 2.6069 2.6069 3.1021 3.7736 3.1021 3.7736
H8 2.1525 2.5806 1.0826 3.4525 2.7404 3.4550 1.7590 1.7539 3.7796 3.1183 3.7265 4.2886 2.5238 3.7309
H9 2.1525 2.5806 1.0826 2.7404 3.4525 3.4550 1.7590 1.7539 3.1183 3.7796 2.5238 3.7309 3.7265 4.2886
H10 2.1686 3.3487 2.7838 1.0837 2.7773 3.5840 2.6069 3.7796 3.1183 2.6010 1.7589 1.7525 3.7739 3.1151
H11 2.1686 3.3487 2.7838 2.7773 1.0837 3.5840 2.6069 3.1183 3.7796 2.6010 3.7739 3.1151 1.7589 1.7525
H12 2.1574 2.6468 2.7390 1.0827 3.4566 2.9176 3.1021 3.7265 2.5238 1.7589 3.7739 1.7560 4.2862 3.7434
H13 2.1652 2.6902 3.4579 1.0857 2.7549 2.4696 3.7736 4.2886 3.7309 1.7525 3.1151 1.7560 3.7434 2.5499
H14 2.1574 2.6468 2.7390 3.4566 1.0827 2.9176 3.1021 2.5238 3.7265 3.7739 1.7589 4.2862 3.7434 1.7560
H15 2.1652 2.6902 3.4579 2.7549 1.0857 2.4696 3.7736 3.7309 4.2886 3.1151 1.7525 3.7434 2.5499 1.7560
Maximum atom distance is 4.2886Å 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 138.863 C5 C1 C13 94.926
C5 C1 O15 27.960 C9 C1 C13 119.560
C9 C1 O15 166.686 C13 C1 O15 72.150
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 33.670 C1 C5 H3 34.565
C1 C5 H4 34.621 C1 C9 H6 30.883
C1 C9 H7 66.121 C1 C9 H8 65.958
C1 C13 H10 66.248 C1 C13 H11 44.089
C1 C13 H12 65.798 C1 O15 H14 65.798
H2 C5 H3 56.731 H2 C5 H4 58.479
H3 C5 H4 59.941 H6 C9 H7 96.436
H6 C9 H8 75.297 H7 C9 H8 60.096
H10 C13 H11 56.604 H10 C13 H12 60.175
H11 C13 H12 97.643

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