Skip to main content
. Author manuscript; available in PMC: 2008 Sep 18.
Published in final edited form as: J Chem Theory Comput. 2007;3(6):1927–1946. doi: 10.1021/ct700100a

Table 2.

Equilibrium geometries of alcohols in the trans conformationsa

Methanol Ethanol iso-Propanol RMSD
Drude Target Drude Target Drude Target
C-Ob 1.43 1.40 (0.05) 1.43 1.42 (0.04) 1.43 1.43 (0.03) 0.02
C-Cc,e - - 1.53 1.48 (0.05) 1.53 1.50 (0.03) 0.04
O-Hd 0.97 0.97 0.97 0.97 0.97 0.97 0.00
C-Hd 1.11 1.09 1.11 1.10 1.12 1.09 0.02
C-C-Ob - - 111.4 111.5 (3.2) 110.4 109.7 (2.8) 0.5
C-C-Cb,e - - - - 113.2 112.5 (2.6) 0.7
C-O-Hc 107.6 107.4 107.5 107.6 106.7 106.6 0.1
H-C-Oc 109.9 110.3 110.7 110.9 103.6 103.8 0.3
H-C-Hc,d 109.1 108.6 107.3 107.6 - - 0.4
a

Bond lengths, Å; Valence angles, degrees; data are shown for carbon atom adjacent to oxygen.

b

Cambridge crystallographic survey based on 2037 hits for methanol, 913 hits for ethanol, and 130 hits for iso-propanol; CSD version 5.27 (Nov 2005); standard deviations are shown in parentheses.

c

MP2(fc)/6-31G(d) gas-phase optimized geometry.

d

Not optimized; corresponding parameters were directly transferred from the polarizable alkanes.