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: Calculated > Electrostatics > Dipole > Dipole

Calculated electric dipole moments for (dichlorosilane)

19 04 23 16 39

For a molecule with C2v symmetry there are 1 components 1 component is needed to fully specify the electric dipole moment. The z component is listed below.
To change units see section: FAQ Help; Units; Choose Units; Dipole and Quadrupole
Diople moments in Debye
Methods with predefined basis sets
semi-empirical PM6 1.087
molecular mechanics MM3 1.436

Diople moments in Debye
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 3.147 3.443 1.858 3.472 1.947 1.969 1.937 1.969 1.992 1.482 1.381 1.841 1.803 1.471 1.425 1.717 1.473 1.423 1.395 1.411 1.400 1.411 1.470
ROHF                                       1.411   1.411  
density functional LSDA 2.734 2.575 1.402 2.652 1.503 1.517 1.551 1.615 1.637 1.140   1.481 1.367 1.194   1.403 1.217     1.127   1.127  
BLYP 2.612 2.610 1.473 2.672 1.577 1.603 1.669 1.714 1.738 1.242   1.568 1.446 1.271   1.498 1.321     1.237   1.237  
B1B95 2.798 2.811 1.516 2.844 1.606 1.618 1.626 1.680 1.680 1.222   1.528 1.462 1.235   1.452 1.264   1.148 1.184   1.184  
B3LYP 2.760 2.792 1.554 2.852 1.658 1.681 1.712 1.755 1.780 1.281 1.230 1.619 1.518 1.308 1.276 1.530 1.343 1.284 1.216 1.255 1.218 1.255  
B3LYPultrafine   2.793     1.658 1.681 1.712 1.754       1.619 1.518 1.307   1.531 1.342     1.255   1.255  
B3PW91 2.797 2.818 1.559 2.860 1.641 1.661 1.656 1.690 1.713 1.253   1.577 1.517 1.262   1.484 1.278     1.205 1.185 1.205  
mPW1PW91 2.828 2.856 1.571 2.891 1.653 1.672 1.665 1.690 1.715 1.257   1.575 1.522 1.260   1.490 1.281     1.200   1.200  
M06-2X 2.894 3.098 1.729 3.061 1.804 1.821 1.818 1.899 1.925 1.376 1.320 1.778 1.630 1.416   1.613 1.426   1.335 1.353 1.344 1.353  
PBEPBE 2.666 2.613 1.455 2.662 1.541 1.561 1.590 1.629 1.656 1.183 1.128 1.491 1.407 1.196   1.422 1.241   1.108 1.159 1.112 1.159  
PBEPBEultrafine   2.613     1.543 1.560 1.590 1.629       1.490 1.407 1.196   1.422 1.240     1.159   1.159  
PBE1PBE 2.833 1.563 1.563 2.887 1.648 1.648 1.663 1.695 1.720 1.250   1.568 1.509 1.252   1.477 1.280     1.198   1.198  
HSEh1PBE 2.827 2.844 1.564 2.880 1.645 1.664 1.663 1.699 1.723 1.253   1.575 1.511 1.259   1.480 1.285     1.205   1.205  
TPSSh 2.731 2.792 1.552 2.806 1.608 1.629 1.624 1.657 1.691 1.236   1.563 1.493 1.252 1.215 1.464 1.275 1.224   1.201   1.201  
wB97X-D 2.830 2.931 1.620 2.991 1.711 1.727 1.722 1.757 1.769 1.294   1.629 1.579 1.300 1.261 1.544 1.308 1.263   1.237   1.237  
B97D3   2.721     1.613   1.653   1.715   1.182 1.569   1.268     1.296     1.216   1.216 1.290
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   3.002 1.584 3.070 1.695 1.635 1.633 1.743   1.312     1.454 1.241 1.225 1.547 1.297 1.246   1.227 1.173 1.227  
MP2=FULL   3.000 1.572 3.067 1.682 1.621 1.620 1.735   1.274   1.515 1.438 1.207 1.209 1.530 1.265 1.226   1.186 1.163 1.186  
B2PLYP 2.840 2.892 1.566 2.954 1.670 1.668   1.743   1.296   1.586 1.499 1.278   1.537 1.328     1.250 1.205 1.250  
B2PLYP=FULL 2.839   1.563 2.953   1.664   1.740 1.729 1.287   1.584 1.494 1.268   1.531 1.312     1.240   1.240  
B2PLYP=FULLultrafine 2.840 2.893 1.564 2.954 1.666 1.664 1.679 1.740 1.728 1.287   1.584 1.494 1.268   1.532 1.312            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   3.032 1.612 3.079 1.708 1.639 1.640 1.769 1.653 1.331   1.534 1.459 1.264   1.533 1.311   1.379 1.247 1.199 1.247  
Coupled Cluster CCD   3.068 1.634 3.113 1.734 1.665 1.663 1.793 1.675 1.351   1.557 1.482 1.283   1.554 1.330     1.265   1.265  
CCSD         1.716         1.338   1.541 1.467 1.270   1.540 1.317   1.201 1.253 1.204 1.253  
CCSD=FULL         1.706         1.304   1.538 1.451 1.238   1.523 1.287   1.163 1.212 1.203 1.212  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ

Diople moments in Debye
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 3.661 1.984 3.518 1.793 3.362 3.339     1.387
density functional B1B95 3.102 1.655              
B3LYP 3.110 1.710 2.926 1.502 2.800 2.743     1.203
PBEPBE                 1.093
wB97X-D 3.236 1.717 3.068 1.518 2.982 2.909      
Moller Plesset perturbation MP2 3.326 1.834 3.149 1.626 2.940 2.872     1.155
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
Browse
PreviousNext