Theoretical Level Dependency of the Dipole Moment of CO

Graeme Day and Mike Lewis

Source Data
METHOD FILE E(total)
[a.u.]
d(C-O)
[pm]
µ
(C -> O)
[Debye]
q(C), Mulliken
[a.u.]
q(O), Mulliken
[a.u.]
CNDO co_cndo.log -25.062064 119.09 0.0000 0.2135 -0.2135
MNDO co_mndo.log -0.009469 116.32 0.1993 0.3090 -0.3090
AM1 co_am1.log -0.009086 117.12 -0.0241 0.2835 -0.2835
PM3 co_pm3.log -0.031502 113.47 0.0728 0.2272 -0.2272
RHF/STO-3G co_sto.log -111.225450 114.55 0.1244 0.1989 -0.1989
RHF/3-21G co_321g.log -112.093299 112.89 -0.3972 0.4373 -0.4373
RHF/6-31G co_631g.log -112.667222 113.07 -0.5728 0.3492 -0.3492
RHF/6-31G* co_631gd.log -112.737877 111.38 -0.2638 0.2683 -0.2683
RHF/6-311G* co_6311gd.log -112.769475 110.47 -0.1532 0.1863 -0.1863
MP2(fc)/
6-31G*
co_MP2_631gd.log -113.021215 115.12 -0.4421 0.3083 -0.3083
MP2(fc)/
6-311G*
co_MP2_6311gd.log -113.074756 113.87 -0.3219 0.2082 -0.2082
CID/
6-31G*
co_CID_631gd.log -113.005076 113.37 -0.3586 0.2900 -0.2900
CISD/
6-31G*
co_CISD_631gd.log -113.008801 113.65 -0.3719 0.2930 -0.2930
B3LYP/
6-31G*
co_DFT_631gd.log -113.309454 113.79 0.0599 0.1744 -0.1744
B3LYP/
6-311G*
co_DFT_6311gd.log -113.346236 112.70 0.1215 0.0799 -0.0799