National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.G.11.

Comparison of polarizabilities for LSDA/6-311G*

species name calculated experimental difference
HCCCl Chloroacetylene 4.038    
NaLi lithium sodium 31.098 39.999 -8.901
CH3CHClCH2CH3 Butane, 2-chloro- 8.789 12.499 -3.710
PBr3 Phosphorus tribromide 11.191 14.380 -3.189
CHBr3 bromoform 8.751 11.840 -3.089
C16H10 Pyrene 27.006 29.720 -2.714
CSe2 Carbon diselenide 8.657 11.269 -2.613
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.721 11.301 -2.580
PCl3 Phosphorus trichloride 8.156 10.634 -2.478
CS2 Carbon disulfide 6.273 8.749 -2.476
AsCl3 Arsenous trichloride 9.037 11.370 -2.333
Br2 Bromine diatomic 4.165 6.431 -2.266
CH2CHCHCH2 1,3-Butadiene 6.723 8.881 -2.158
CCl4 Carbon tetrachloride 7.862 10.002 -2.141
CH2ClCHCl2 1,1,2-trichloroethane 8.121 10.260 -2.140
C14H10 Anthracene 24.577 26.700 -2.123
CH2Cl2 Methylene chloride 4.582 6.659 -2.078
BCl3 Borane, trichloro- 6.648 8.700 -2.052
Cl2 Chlorine diatomic 2.587 4.610 -2.023
Cl2 Chlorine diatomic 2.587 4.610 -2.023
SiCl4 Silane, tetrachloro- 9.279 11.269 -1.990
CFCl3 Trichloromonofluoromethane 6.261 8.249 -1.989
CCl3CHO trichloroacetaldehyde 8.517 10.500 -1.983
GeCl4 Germanium Tetrachloride 10.518 12.490 -1.972
C5H12O 1-Pentanol 9.625 11.581 -1.956
CHCl3 Chloroform 6.211 8.129 -1.918
CHFCl2 fluorodichloromethane 4.713 6.611 -1.898
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.507 8.401 -1.894
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.183 8.030 -1.847
CH3CCl3 Ethane, 1,1,1-trichloro- 8.282 10.120 -1.838
CCl2O Phosgene 5.012 6.790 -1.778
CH3Br methyl bromide 3.838 5.610 -1.772
CHClCCl2 Trichloroethylene 7.982 9.751 -1.768
BrCN Cyanogen bromide 4.087 5.824 -1.737
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.451 8.150 -1.699
CH2CHCHCH2 1,3-Butadiene 7.208 8.881 -1.673
CF2Cl2 difluorodichloromethane 4.701 6.370 -1.669
HBr hydrogen bromide 1.965 3.616 -1.651
CF3Br Bromotrifluoromethane 4.023 5.650 -1.628
C10H8 naphthalene 15.789 17.400 -1.611
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.392 8.000 -1.608
C6H5OCH3 Anisole 11.553 13.100 -1.547
C2H4S Thiirane 5.366 6.910 -1.543
CH2CCl2 Ethene, 1,1-dichloro- 6.299 7.830 -1.531
C6H5CHO benzaldehyde 11.270 12.800 -1.530
CH3CHCl2 Ethane, 1,1-dichloro- 6.639 8.161 -1.521
H2Se Hydrogen selenide 3.250 4.770 -1.520
(CH3)3CC(CH3)3 tetramethylbutane 14.101 15.610 -1.509
CH3CH2Cl Ethyl chloride 5.098 6.590 -1.491
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.024 6.499 -1.476
CH3SCH3 Dimethyl sulfide 6.097 7.550 -1.453
C5H11Cl Pentane, 1-chloro- 10.548 12.000 -1.452
OCS Carbonyl sulfide 3.666 5.090 -1.424
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.077 6.499 -1.423
PF3 Phosphorus trifluoride 2.992 4.414 -1.423
C6H5F Fluorobenzene 8.802 10.200 -1.398
CF3Cl Methane, chlorotrifluoro- 3.252 4.650 -1.398
C5H5N Pyridine 8.097 9.493 -1.396
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.622 8.000 -1.378
C6H5OH phenol 9.535 10.909 -1.374
C2H6O2S Dimethyl sulfone 7.054 8.401 -1.346
C6H5CHCH2 Styrene 13.070 14.409 -1.339
H2S Hydrogen sulfide 2.319 3.631 -1.312
H2S Hydrogen sulfide 2.319 3.631 -1.311
CH2ClCH2OH 2-Chloroethanol 5.569 6.880 -1.311
C4H5N Pyrrole 6.638 7.940 -1.301
CH3Cl Methyl chloride 3.120 4.416 -1.296
C6H5Cl chlorobenzene 10.565 11.861 -1.296
C6H4O2 parabenzoquinone 9.943 11.229 -1.287
CH3CH2SH ethanethiol 6.107 7.380 -1.272
CH2FCl fluorochloromethane 3.237 4.509 -1.272
C6H4Cl2 1,3-dichlorobenzene 12.473 13.729 -1.256
C4H4O Furan 5.977 7.230 -1.252
O3 Ozone 1.842 3.079 -1.238
HCl Hydrogen chloride 1.306 2.515 -1.209
C6H5NH2 aniline 10.384 11.581 -1.196
C6H6 Benzene 8.772 9.959 -1.188
CHF2Cl difluorochloromethane 3.292 4.440 -1.147
CH3CH2SH ethanethiol 6.237 7.380 -1.143
CH3CCH propyne 4.438 5.550 -1.112
C2H8N2 Ethylenediamine 6.102 7.200 -1.099
CH2CO Ketene 3.301 4.400 -1.099
C5H12 Propane, 2,2-dimethyl- 9.147 10.240 -1.092
C4H4S Thiophene 7.942 9.010 -1.068
SF6 Sulfur Hexafluoride 3.427 4.490 -1.063
C6H5NO2 Nitrobenzene 11.196 12.259 -1.063
C6H5CH3 toluene 10.815 11.861 -1.045
C2H2 Acetylene 2.444 3.487 -1.043
C9H20 Nonane 16.332 17.370 -1.038
N2H4 Hydrazine 2.435 3.460 -1.025
C6H15N triethylamine 12.365 13.380 -1.015
C4H4O2 2-Oxetanone, 4-methylene- 7.001 8.000 -0.999
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.888 9.879 -0.991
C6H12 hex-1-ene 10.661 11.650 -0.990
CH3SOCH3 Dimethyl sulfoxide 6.982 7.969 -0.988
SO2 Sulfur dioxide 2.902 3.882 -0.980
CH3CH2COOH Propanoic Acid 5.983 6.960 -0.977
NO2 Nitrogen dioxide 1.943 2.910 -0.967
NO2 Nitrogen dioxide 1.943 2.910 -0.967
C6H10 1-Hexyne 9.936 10.900 -0.964
C6H10O cyclohexanone 10.105 11.061 -0.955
CH3CH(NH2)CH3 2-Propanamine 6.815 7.769 -0.955
C5H8O Cyclopentanone 8.299 9.250 -0.950
SeF6 Selenium hexafluoride 4.372 5.320 -0.948
C5H10O 3-Pentanone 8.983 9.930 -0.947
CH2CHCHO Acrolein 5.433 6.379 -0.946
C4H6O2 2,3-Butanedione 7.255 8.201 -0.946
C2H6O2 1,2-Ethanediol 4.775 5.710 -0.935
C5H10 2-Pentene, (E)- 8.907 9.839 -0.933
NF3 Nitrogen trifluoride 1.884 2.810 -0.926
C2N2 Cyanogen 4.090 5.015 -0.925
C2N2 Cyanogen 4.090 5.015 -0.925
C4H2 Diacetylene 5.896 6.811 -0.915
C4H2 Diacetylene 5.896 6.811 -0.914
CH3NO2 Methane, nitro- 3.888 4.800 -0.912
CH2CHCH2CH2CH3 1-pentene 8.738 9.650 -0.911
C4H10O Methyl propyl ether 7.954 8.860 -0.906
C2H4 Ethylene 3.283 4.188 -0.905
CH3COCH2CH3 2-Butanone 7.294 8.190 -0.896
C3H8O3 1,2,3-Propanetriol 6.971 7.860 -0.889
C3H7NO dimethylformamide 6.924 7.809 -0.885
C3H7NO dimethylformamide 6.924 7.809 -0.885
CH3CCCH3 2-Butyne 6.599 7.480 -0.881
CH3COOH Acetic acid 4.283 5.149 -0.867
C5H10 Cyclopentane 8.306 9.170 -0.863
CHOCHCHCH3 2-Butenal 7.640 8.500 -0.860
C5H10O 2-Pentanone 9.076 9.930 -0.854
CF4 Carbon tetrafluoride 1.972 2.824 -0.853
N2O Nitrous oxide 2.152 2.998 -0.846
N2O Nitrous oxide 2.152 2.998 -0.846
CH3CH2NH2 Ethylamine 5.026 5.870 -0.843
C5H12O Propane, 1-ethoxy- 9.838 10.680 -0.841
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.039 7.880 -0.841
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.216 8.049 -0.834
CHOCH2CH2CH3 Butanal 7.359 8.180 -0.821
SiF4 Silicon tetrafluoride 2.502 3.319 -0.817
CH2CHCH2CH2CH3 1-pentene 8.843 9.650 -0.807
CH2CHCH2CH3 1-Butene 7.028 7.830 -0.802
CHF3 Methane, trifluoro- 1.999 2.801 -0.801
C3H6 Cyclopropane 4.841 5.640 -0.799
CHONH2 formamide 3.287 4.080 -0.793
CHONH2 formamide 3.287 4.080 -0.793
CHONH2 formamide 3.287 4.080 -0.793
CH2CHCH3 Propene 5.198 5.990 -0.791
CH3OCHO methyl formate 4.260 5.050 -0.791
CH3CF3 Ethane, 1,1,1-trifluoro- 3.610 4.400 -0.790
C2H4O Ethylene oxide 3.643 4.431 -0.788
HCOOC2H5 Ethyl formate 6.096 6.880 -0.784
Si2H6 disilane 8.627 9.410 -0.783
GeF4 Germanium tetrafluoride 3.267 4.050 -0.783
CH3COOCH3 methyl acetate 6.029 6.811 -0.781
CH3OCH3 Dimethyl ether 4.380 5.160 -0.779
C4H8O Furan, tetrahydro- 7.103 7.880 -0.778
CH3CH2OH Ethanol 4.344 5.112 -0.768
CH2F2 Methane, difluoro- 1.995 2.761 -0.765
C4H8O2 Ethyl acetate 7.859 8.620 -0.761
C5H12 Pentane 9.120 9.879 -0.760
CH3CONH2 Acetamide 4.914 5.670 -0.756
C3H7ONO Propyl nitrite 7.746 8.500 -0.754
CH3CH2CHO Propanal 5.597 6.350 -0.752
PF5 Phosphorus pentafluoride 2.904 3.650 -0.746
NH3 Ammonia 1.363 2.103 -0.740
NH3 Ammonia 1.363 2.103 -0.740
C3H5Cl 1-Propene, 3-chloro- 6.662 7.400 -0.738
CH3CH2CH2CH3 Butane 7.291 8.020 -0.729
SiH4 Silane 4.050 4.777 -0.727
C4H10O 1-Butanol 7.846 8.570 -0.724
SiH4 Silane 4.054 4.777 -0.723
C8H18 Octane 14.517 15.239 -0.722
C6H14 Hexane 10.909 11.630 -0.720
CH2CCH2 allene 4.977 5.690 -0.713
C3H6O3 1,3,5-Trioxane 6.310 7.020 -0.710
C3H7OC3H7 di-n-propyl ether 11.518 12.219 -0.702
HCOOH Formic acid 2.620 3.319 -0.699
C6H5CN phenyl cyanide 11.284 11.981 -0.697
HCN Hydrogen cyanide 1.903 2.593 -0.690
C4H10O 2-Butanol, (.+/-.)- 7.879 8.570 -0.690
HCN Hydrogen cyanide 1.903 2.593 -0.690
H2O Water 0.813 1.501 -0.688
H2O Water 0.814 1.501 -0.687
CH3OH Methyl alcohol 2.523 3.210 -0.686
CH3OH Methyl alcohol 2.524 3.210 -0.686
C3H7ONO Propyl nitrite 7.818 8.500 -0.682
C4H5N (E)-2-Butenenitrile 7.529 8.201 -0.672
H2CO Formaldehyde 2.099 2.770 -0.671
CH3CH2CH2CH3 Butane 7.350 8.020 -0.669
CH3CHCHCH3 2-Butene, (E)- 7.211 7.880 -0.669
C7H16 heptane 12.708 13.371 -0.662
C4H10O Ethoxy ethane 8.070 8.730 -0.659
CH3COCH3 Acetone 5.613 6.270 -0.656
CH3NH2 methyl amine 3.108 3.754 -0.645
CH3NH2 methyl amine 3.108 3.754 -0.645
PH3 Phosphine 3.595 4.237 -0.642
BF3 Borane, trifluoro- 1.789 2.420 -0.631
CH3CH(CH3)CH3 Isobutane 7.381 8.009 -0.628
C4H8O2 1,4-Dioxane 7.812 8.430 -0.618
C5H9N Propanenitrile, 2,2-dimethyl- 8.973 9.591 -0.618
O2 Oxygen diatomic 0.951 1.562 -0.611
O2 Oxygen diatomic 0.951 1.562 -0.611
C3H7OC3H7 di-n-propyl ether 11.614 12.219 -0.606
CO2 Carbon dioxide 1.903 2.507 -0.604
C2H5SC2H5 Diethyl sulfide 9.954 10.549 -0.595
C3H7OH 1-Propanol 6.080 6.670 -0.590
NO Nitric oxide 1.114 1.698 -0.584
CH3CN Acetonitrile 3.708 4.280 -0.572
F2 Fluorine diatomic 0.626 1.160 -0.535
F2 Fluorine diatomic 0.626 1.160 -0.535
CH3F Methyl fluoride 2.005 2.540 -0.535
CH3F Methyl fluoride 2.005 2.540 -0.534
C2H6 Ethane 3.712 4.226 -0.514
CH3CHOHCH3 Isopropyl alcohol 6.171 6.670 -0.499
FCN Cyanogen fluoride 2.059 2.550 -0.491
CH3NHCH3 Dimethylamine 5.000 5.447 -0.448
C2H6 Ethane 3.797 4.226 -0.429
HF Hydrogen fluoride 0.372 0.800 -0.428
HF Hydrogen fluoride 0.372 0.800 -0.428
N2 Nitrogen diatomic 1.299 1.710 -0.411
N2 Nitrogen diatomic 1.299 1.710 -0.411
CO Carbon monoxide 1.543 1.953 -0.410
CO Carbon monoxide 1.543 1.953 -0.410
CH4 Methane 2.038 2.448 -0.410
CH4 Methane 2.039 2.448 -0.409
C3H2N2 Malononitrile 5.401 5.790 -0.389
C3H8 Propane 5.585 5.921 -0.336
CH3CHO Acetaldehyde 3.957 4.278 -0.321
Ne Neon atom 0.083 0.381 -0.298
C12H10 biphenyl 19.354 19.640 -0.286
N(CH3)3 Trimethylamine 6.903 7.076 -0.172
C5H8 Spiropentane 7.995 8.049 -0.055
C5H12 Butane, 2-methyl- 9.092 8.770 0.322
Be Beryllium atom 6.267 5.600 0.667
Be Beryllium atom 6.267 5.600 0.667
C10H8 Azulene 17.120 15.520 1.600
CaO Calcium monoxide 6.288 2.841 3.448
MgO magnesium oxide 6.449 1.750 4.699