return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4H10O (Ethanol, 1,1-dimethyl-) 1A C1

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

B3LYPultrafine/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0048 -0.0000 0.0197   0.0014 -0.0000 0.0203
H2 -1.7378 -1.2762 -0.2288   -1.6742 -1.2762 -0.5192
H3 -0.2066 -2.1514 -0.1087   -0.1853 -2.1514 -0.1420
H4 -0.6372 -1.3099 -1.6062   -0.3566 -1.3099 -1.6908
C5 -0.6838 -1.2607 -0.5171   -0.5866 -1.2607 -0.6253
H6 1.9762 -0.8833 0.0643   1.9369 -0.8833 0.3974
H7 1.9765 0.8825 0.0642   1.9373 0.8825 0.3973
H8 1.6214 -0.0004 -1.4292   1.8396 -0.0004 -1.1346
C9 1.4874 -0.0003 -0.3473   1.5247 -0.0003 -0.0909
H10 -0.2058 2.1515 -0.1086   -0.1845 2.1515 -0.1418
H11 -1.7373 1.2769 -0.2290   -1.6736 1.2769 -0.5193
H12 -0.6365 1.3103 -1.6062   -0.3559 1.3103 -1.6907
C13 -0.6833 1.2610 -0.5172   -0.5861 1.2610 -0.6252
H14 -0.9431 0.0002 1.7453   -1.2245 0.0002 1.5608
O15 -0.0275 0.0000 1.4517   -0.2725 0.0000 1.4262
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C1 2.1742 2.1656 2.1844 1.5335 2.1607 2.1607 2.1709 1.5274 2.1656 2.1742 2.1844 1.5335 1.9688 1.4324
H2 2.1742 1.7678 1.7634 1.0928 3.7462 4.3061 3.7885 3.4705 3.7564 2.5531 3.1305 2.7627 2.4815 2.7163
H3 2.1656 1.7678 1.7709 1.0900 2.5304 3.7418 3.1164 2.7485 4.3029 3.7564 3.7961 3.4697 2.9341 2.6638
H4 2.1844 1.7634 1.7709 1.0911 3.1309 3.7985 2.6167 2.7953 3.7961 3.1303 2.6202 2.7924 3.6114 3.3821
C5 1.5335 1.0928 1.0900 1.0911 2.7489 3.4654 2.7810 2.5163 3.4696 2.7626 2.7925 2.5216 2.6030 2.4283
H6 2.1607 3.7462 2.5304 3.1309 2.7489 1.7658 1.7708 1.0899 3.7418 4.3061 3.7985 3.4654 3.4826 2.5923
H7 2.1607 4.3061 3.7418 3.7985 3.4654 1.7658 1.7708 1.0899 2.5304 3.7462 3.1307 2.7488 3.4827 2.5924
H8 2.1709 3.7885 3.1164 2.6167 2.7810 1.7708 1.7708 1.0901 3.1166 3.7885 2.6167 2.7811 4.0809 3.3194
C9 1.5274 3.4705 2.7485 2.7953 2.5163 1.0899 1.0899 1.0901 2.7485 3.4705 2.7953 2.5163 3.2073 2.3520
H10 2.1656 3.7564 4.3029 3.7961 3.4696 3.7418 2.5304 3.1166 2.7485 1.7678 1.7709 1.0900 2.9340 2.6637
H11 2.1742 2.5531 3.7564 3.1303 2.7626 4.3061 3.7462 3.7885 3.4705 1.7678 1.7634 1.0928 2.4816 2.7163
H12 2.1844 3.1305 3.7961 2.6202 2.7925 3.7985 3.1307 2.6167 2.7953 1.7709 1.7634 1.0911 3.6115 3.3821
C13 1.5335 2.7627 3.4697 2.7924 2.5216 3.4654 2.7488 2.7811 2.5163 1.0900 1.0928 1.0911 2.6030 2.4283
H14 1.9688 2.4815 2.9341 3.6114 2.6030 3.4826 3.4827 4.0809 3.2073 2.9340 2.4816 3.6115 2.6030 0.9615
O15 1.4324 2.7163 2.6638 3.3821 2.4283 2.5923 2.5924 3.3194 2.3520 2.6637 2.7163 3.3821 2.4283 0.9615
Maximum atom distance is 4.3061Å between atoms H2 and H7.
picture of Ethanol, 1,1-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C5 C1 C9 110.584 C5 C1 C13 110.604
C5 C1 O15 109.870 C9 C1 C13 110.584
C9 C1 O15 105.197 C13 C1 O15 109.869
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 110.634 C1 C5 H3 110.122
C1 C5 H4 111.551 C1 C9 H6 110.164
C1 C9 H7 110.164 C1 C9 H8 110.962
C1 C13 H10 110.121 C1 C13 H11 110.634
C1 C13 H12 111.551 C1 O15 H14 109.071
H2 C5 H3 108.167 H2 C5 H4 107.693
H3 C5 H4 108.567 H6 C9 H7 108.201
H6 C9 H8 108.641 H7 C9 H8 108.641
H10 C13 H11 108.167 H10 C13 H12 108.567
H11 C13 H12 107.693

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