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 B3LYP/6-31G*

species name calculated experimental difference
HCCCl Chloroacetylene 3.710    
NaLi lithium sodium 30.861 39.999 -9.138
Li Lithium atom 19.393 24.330 -4.937
CH3CHClCH2CH3 Butane, 2-chloro- 7.860 12.499 -4.640
C16H10 Pyrene 25.273 29.720 -4.447
C14H10 Anthracene 22.897 26.700 -3.803
TiCl4 Titanium tetrachloride 11.554 15.001 -3.447
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.904 11.301 -3.397
PBr3 Phosphorus tribromide 11.211 14.380 -3.169
(CH3)3CC(CH3)3 tetramethylbutane 12.479 15.610 -3.131
CSe2 Carbon diselenide 8.292 11.269 -2.977
C5H12O 1-Pentanol 8.641 11.581 -2.940
PCl3 Phosphorus trichloride 7.747 10.634 -2.887
CHBr3 bromoform 8.981 11.840 -2.859
SiCl4 Silane, tetrachloro- 8.462 11.269 -2.807
CH2CHCHCH2 1,3-Butadiene 6.093 8.881 -2.787
C9H20 Nonane 14.623 17.370 -2.747
C10H8 naphthalene 14.656 17.400 -2.744
CH2ClCHCl2 1,1,2-trichloroethane 7.521 10.260 -2.739
BCl3 Borane, trichloro- 5.969 8.700 -2.731
GeCl4 Germanium Tetrachloride 9.764 12.490 -2.726
AsCl3 Arsenous trichloride 8.682 11.370 -2.688
CCl3CHO trichloroacetaldehyde 7.909 10.500 -2.591
C6H15N triethylamine 10.831 13.380 -2.548
Na Sodium atom 21.569 24.110 -2.541
CCl4 Carbon tetrachloride 7.474 10.002 -2.529
CS2 Carbon disulfide 6.224 8.749 -2.525
CH3CCl3 Ethane, 1,1,1-trichloro- 7.605 10.120 -2.515
C6H5OCH3 Anisole 10.616 13.100 -2.484
C5H11Cl Pentane, 1-chloro- 9.543 12.000 -2.457
C6H5CHCH2 Styrene 12.022 14.409 -2.388
CH2CHCHCH2 1,3-Butadiene 6.538 8.881 -2.343
CH2Cl2 Methylene chloride 4.377 6.659 -2.283
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.146 8.401 -2.254
C8H18 Octane 12.985 15.239 -2.254
CHClCCl2 Trichloroethylene 7.520 9.751 -2.231
CHCl3 Chloroform 5.899 8.129 -2.230
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.825 8.030 -2.205
CFCl3 Trichloromonofluoromethane 6.067 8.249 -2.182
C6H4Cl2 1,3-dichlorobenzene 11.565 13.729 -2.165
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.026 8.150 -2.124
C6H5OH phenol 8.794 10.909 -2.115
Si2H6 disilane 7.298 9.410 -2.112
C6H12 hex-1-ene 9.551 11.650 -2.099
C6H5Cl chlorobenzene 9.774 11.861 -2.087
C6H5NH2 aniline 9.495 11.581 -2.086
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.922 8.000 -2.079
CH3CHCl2 Ethane, 1,1-dichloro- 6.083 8.161 -2.078
CHFCl2 fluorodichloromethane 4.558 6.611 -2.052
C6H5F Fluorobenzene 8.168 10.200 -2.032
C5H5N Pyridine 7.477 9.493 -2.016
C7H16 heptane 11.355 13.371 -2.015
C6H10 1-Hexyne 8.888 10.900 -2.012
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.881 9.879 -1.999
CH2CCl2 Ethene, 1,1-dichloro- 5.870 7.830 -1.960
C6H5CH3 toluene 9.906 11.861 -1.955
CCl2O Phosgene 4.848 6.790 -1.942
C3H7OC3H7 di-n-propyl ether 10.279 12.219 -1.940
CH3CH2Cl Ethyl chloride 4.658 6.590 -1.932
CH3SCH3 Dimethyl sulfide 5.633 7.550 -1.917
C2H6O2S Dimethyl sulfone 6.484 8.401 -1.917
C5H12O Propane, 1-ethoxy- 8.777 10.680 -1.903
C6H4O2 parabenzoquinone 9.329 11.229 -1.901
C6H10O cyclohexanone 9.161 11.061 -1.900
C4H5N Pyrrole 6.044 7.940 -1.896
C6H14 Hexane 9.735 11.630 -1.895
C6H6 Benzene 8.078 9.959 -1.881
Cl2 Chlorine diatomic 2.731 4.610 -1.879
Cl2 Chlorine diatomic 2.732 4.610 -1.878
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.126 8.000 -1.874
C5H10 2-Pentene, (E)- 7.978 9.839 -1.862
C3H7OC3H7 di-n-propyl ether 10.380 12.219 -1.839
CH3CH2SH ethanethiol 5.544 7.380 -1.836
C5H10O 3-Pentanone 8.099 9.930 -1.831
C2H4S Thiirane 5.080 6.910 -1.830
CH2CHCH2CH2CH3 1-pentene 7.824 9.650 -1.825
C12H10 biphenyl 17.822 19.640 -1.818
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.688 6.499 -1.811
CH3CH2SH ethanethiol 5.582 7.380 -1.797
C2H8N2 Ethylenediamine 5.408 7.200 -1.792
CH3CH(NH2)CH3 2-Propanamine 5.981 7.769 -1.789
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.718 6.499 -1.782
C3H8O2 Methane, dimethoxy- 5.935 7.700 -1.764
C5H11N Piperidine 8.555 10.320 -1.764
C4H10O Methyl propyl ether 7.108 8.860 -1.752
C4H4O Furan 5.486 7.230 -1.744
CH2CHCH2CH2CH3 1-pentene 7.918 9.650 -1.732
CH2ClCH2OH 2-Chloroethanol 5.150 6.880 -1.731
CF2Cl2 difluorodichloromethane 4.643 6.370 -1.727
NH2CH2CH2CH3 1-Propanamine 5.972 7.700 -1.727
BrCN Cyanogen bromide 4.111 5.824 -1.712
C5H11N Piperidine 8.608 10.320 -1.711
C5H10 Cyclopentane 7.467 9.170 -1.703
C5H8O Cyclopentanone 7.547 9.250 -1.703
Br2 Bromine diatomic 4.736 6.431 -1.695
H2Se Hydrogen selenide 3.082 4.770 -1.688
CH3Br methyl bromide 3.944 5.610 -1.666
CH3SOCH3 Dimethyl sulfoxide 6.305 7.969 -1.664
CH3COCH2CH3 2-Butanone 6.552 8.190 -1.638
C4H4S Thiophene 7.410 9.010 -1.600
C3H8O2 Methane, dimethoxy- 6.113 7.700 -1.587
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.295 7.880 -1.586
CHOCHCHCH3 2-Butenal 6.922 8.500 -1.578
CH3CCH propyne 3.974 5.550 -1.576
C4H6O2 2,3-Butanedione 6.626 8.201 -1.575
C4H10O 2-Butanol, (.+/-.)- 6.996 8.570 -1.574
CHOCH2CH2CH3 Butanal 6.610 8.180 -1.570
C3H7NO dimethylformamide 6.259 7.809 -1.550
C3H7NO dimethylformamide 6.259 7.809 -1.550
CH3CCCH3 2-Butyne 5.935 7.480 -1.545
C4H10O Ethoxy ethane 7.187 8.730 -1.543
CH2CHCH2CH3 1-Butene 6.288 7.830 -1.542
CH3CH2CH2CH3 Butane 6.484 8.020 -1.536
C4H2 Diacetylene 5.278 6.811 -1.533
C4H2 Diacetylene 5.278 6.811 -1.533
C2H5SC2H5 Diethyl sulfide 9.021 10.549 -1.529
C4H10O 1-Butanol 7.042 8.570 -1.528
CH3CH2COOH Propanoic Acid 5.449 6.960 -1.511
CH3CH(CH3)CH3 Isobutane 6.500 8.009 -1.509
CH3CH(CH3)CH3 Isobutane 6.500 8.009 -1.509
C3H8O3 1,2,3-Propanetriol 6.358 7.860 -1.502
C4H4O2 2-Oxetanone, 4-methylene- 6.500 8.000 -1.501
C5H9N Propanenitrile, 2,2-dimethyl- 8.098 9.591 -1.493
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.557 8.049 -1.493
CH3CH2CH2CH3 Butane 6.534 8.020 -1.486
C4H8O2 Ethyl acetate 7.147 8.620 -1.473
SiH4 Silane 3.317 4.777 -1.461
SiH4 Silane 3.317 4.777 -1.461
H2S Hydrogen sulfide 2.170 3.631 -1.460
H2S Hydrogen sulfide 2.170 3.631 -1.460
CH3CH2NH2 Ethylamine 4.416 5.870 -1.454
CF3Br Bromotrifluoromethane 4.216 5.650 -1.434
CH3Cl Methyl chloride 2.984 4.416 -1.432
CH3CHCHCH3 2-Butene, (E)- 6.449 7.880 -1.431
PF3 Phosphorus trifluoride 2.984 4.414 -1.431
OCS Carbonyl sulfide 3.666 5.090 -1.424
C4H8O Furan, tetrahydro- 6.459 7.880 -1.421
C3H7ONO Propyl nitrite 7.090 8.500 -1.410
CH2CHCHO Acrolein 4.971 6.379 -1.408
HBr hydrogen bromide 2.218 3.616 -1.398
C4H8O2 1,4-Dioxane 7.040 8.430 -1.391
CF3Cl Methane, chlorotrifluoro- 3.268 4.650 -1.382
CH2FCl fluorochloromethane 3.138 4.509 -1.371
Cl Chlorine atom 0.812 2.180 -1.368
CH2CO Ketene 3.034 4.400 -1.366
C2H2 Acetylene 2.152 3.487 -1.334
CH2CHCH3 Propene 4.656 5.990 -1.334
C4H5N (E)-2-Butenenitrile 6.868 8.201 -1.332
C3H7ONO Propyl nitrite 7.168 8.500 -1.332
CH3CH2CHO Propanal 5.029 6.350 -1.321
CH3COOCH3 methyl acetate 5.506 6.811 -1.305
C3H5Cl 1-Propene, 3-chloro- 6.121 7.400 -1.279
C3H6 Cyclopropane 4.385 5.640 -1.255
HCl Hydrogen chloride 1.264 2.515 -1.251
HCl Hydrogen chloride 1.264 2.515 -1.251
CH3COCH3 Acetone 5.023 6.270 -1.247
CH3CONH2 Acetamide 4.425 5.670 -1.245
C2H4 Ethylene 2.949 4.188 -1.238
C2H4 Ethylene 2.949 4.188 -1.238
CH3OCH3 Dimethyl ether 3.933 5.160 -1.227
CH3COOH Acetic acid 3.924 5.149 -1.226
C3H6O3 1,3,5-Trioxane 5.804 7.020 -1.216
C3H7OH 1-Propanol 5.458 6.670 -1.212
CH3CHOHCH3 Isopropyl alcohol 5.464 6.670 -1.206
N2H4 Hydrazine 2.255 3.460 -1.205
CHF2Cl difluorochloromethane 3.237 4.440 -1.203
CH3CH2OH Ethanol 3.911 5.112 -1.201
PH3 Phosphine 3.043 4.237 -1.193
PH3 Phosphine 3.043 4.237 -1.193
SeF6 Selenium hexafluoride 4.153 5.320 -1.167
CH2CCH2 allene 4.528 5.690 -1.162
C2N2 Cyanogen 3.859 5.015 -1.155
C2N2 Cyanogen 3.859 5.015 -1.155
O3 Ozone 1.945 3.079 -1.134
CHONH2 formamide 2.948 4.080 -1.131
CHONH2 formamide 2.948 4.080 -1.131
CHONH2 formamide 2.949 4.080 -1.131
CH3NO2 Methane, nitro- 3.694 4.800 -1.106
CH3OCHO methyl formate 3.947 5.050 -1.104
Ar Argon atom 0.607 1.664 -1.057
C2H4O Ethylene oxide 3.381 4.431 -1.050
B Boron atom 1.982 3.030 -1.048
N(CH3)3 Trimethylamine 6.055 7.076 -1.021
SO2 Sulfur dioxide 2.872 3.882 -1.010
CH3NHCH3 Dimethylamine 4.452 5.447 -0.996
CH3CF3 Ethane, 1,1,1-trifluoro- 3.433 4.400 -0.967
C3H8 Propane 4.958 5.921 -0.964
CH3NH2 methyl amine 2.823 3.754 -0.930
CH3NH2 methyl amine 2.823 3.754 -0.930
NO2 Nitrogen dioxide 1.982 2.910 -0.928
NO2 Nitrogen dioxide 1.982 2.910 -0.928
NO2 Nitrogen dioxide 1.982 2.910 -0.928
SF6 Sulfur Hexafluoride 3.574 4.490 -0.916
HCOOH Formic acid 2.419 3.319 -0.900
C2H6 Ethane 3.327 4.226 -0.899
CH3OH Methyl alcohol 2.327 3.210 -0.882
CH3OH Methyl alcohol 2.328 3.210 -0.882
N2O Nitrous oxide 2.116 2.998 -0.881
N2O Nitrous oxide 2.116 2.998 -0.881
CH3CN Acetonitrile 3.404 4.280 -0.876
NH3 Ammonia 1.230 2.103 -0.873
NH3 Ammonia 1.231 2.103 -0.872
HCN Hydrogen cyanide 1.745 2.593 -0.849
HCN Hydrogen cyanide 1.745 2.593 -0.849
GeF4 Germanium tetrafluoride 3.218 4.050 -0.832
H2CO Formaldehyde 1.939 2.770 -0.831
H2CO Formaldehyde 1.939 2.770 -0.831
C2H6 Ethane 3.397 4.226 -0.829
NF3 Nitrogen trifluoride 1.993 2.810 -0.817
CHF3 Methane, trifluoro- 1.986 2.801 -0.815
CH2F2 Methane, difluoro- 1.946 2.761 -0.814
CF4 Carbon tetrafluoride 2.014 2.824 -0.810
SiF4 Silicon tetrafluoride 2.517 3.319 -0.802
C5H8 Spiropentane 7.253 8.049 -0.796
C Carbon atom 0.972 1.760 -0.788
CH3CHO Acetaldehyde 3.524 4.278 -0.754
C3H2N2 Malononitrile 5.037 5.790 -0.753
BF3 Borane, trifluoro- 1.687 2.420 -0.732
H2O Water 0.773 1.501 -0.728
C5H12 Butane, 2-methyl- 8.046 8.770 -0.724
PF5 Phosphorus pentafluoride 2.972 3.650 -0.677
CO2 Carbon dioxide 1.850 2.507 -0.657
CO2 Carbon dioxide 1.850 2.507 -0.657
CH3F Methyl fluoride 1.897 2.540 -0.643
CH3F Methyl fluoride 1.897 2.540 -0.642
CH4 Methane 1.830 2.448 -0.618
CH4 Methane 1.831 2.448 -0.617
O2 Oxygen diatomic 0.967 1.562 -0.595
FCN Cyanogen fluoride 1.961 2.550 -0.589
FCN Cyanogen fluoride 1.961 2.550 -0.589
NO Nitric oxide 1.126 1.698 -0.573
NO Nitric oxide 1.126 1.698 -0.573
CO Carbon monoxide 1.411 1.953 -0.542
CO Carbon monoxide 1.411 1.953 -0.542
O2 Oxygen diatomic 1.031 1.562 -0.531
O2 Oxygen diatomic 1.031 1.562 -0.531
O Oxygen atom 0.350 0.802 -0.452
N2 Nitrogen diatomic 1.265 1.710 -0.445
N2 Nitrogen diatomic 1.265 1.710 -0.445
N2 Nitrogen diatomic 1.265 1.710 -0.445
F Fluorine atom 0.135 0.557 -0.422
F2 Fluorine diatomic 0.782 1.160 -0.378
F2 Fluorine diatomic 0.782 1.160 -0.378
HF Hydrogen fluoride 0.423 0.800 -0.377
HF Hydrogen fluoride 0.423 0.800 -0.377
CO Carbon monoxide 1.642 1.953 -0.311
F Fluorine atom 0.247 0.557 -0.310
Be Beryllium atom 5.313 5.600 -0.287
Be Beryllium atom 5.313 5.600 -0.287
Cl Chlorine atom 1.971 2.180 -0.209
Ne Neon atom 0.182 0.381 -0.199
Ne Neon atom 0.182 0.381 -0.199
F Fluorine atom 0.438 0.557 -0.119
N Nitrogen atom 0.999 1.100 -0.101
N Nitrogen atom 1.008 1.100 -0.092
C10H8 Azulene 16.069 15.520 0.549
MgO magnesium oxide 7.031 1.750 5.281
CaO Calcium monoxide 12.034 2.841 9.193