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/6-311+G(3df,2p)

species name calculated experimental difference
Li Lithium atom 21.256 24.330 -3.074
CH3CHClCH2CH3 Butane, 2-chloro- 9.805 12.499 -2.694
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.892 11.301 -1.409
C5H12O 1-Pentanol 10.343 11.581 -1.237
CS2 Carbon disulfide 8.068 8.749 -0.680
PF3 Phosphorus trifluoride 3.813 4.414 -0.602
C5H12 Propane, 2,2-dimethyl- 9.654 10.240 -0.585
C2H6O2S Dimethyl sulfone 7.882 8.401 -0.518
CH2CHCHCH2 1,3-Butadiene 8.386 8.881 -0.495
BCl3 Borane, trichloro- 8.266 8.700 -0.434
CH3CH2Cl Ethyl chloride 6.162 6.590 -0.428
C2H4S Thiirane 6.495 6.910 -0.415
O3 Ozone 2.667 3.079 -0.412
C5H10 Cyclopentane 8.767 9.170 -0.403
CH3CH(NH2)CH3 2-Propanamine 7.432 7.769 -0.337
C3H8O2 Methane, dimethoxy- 7.370 7.700 -0.330
CH2Cl2 Methylene chloride 6.341 6.659 -0.319
CH3SCH3 Dimethyl sulfide 7.235 7.550 -0.315
C3H6 Cyclopropane 5.325 5.640 -0.315
Si2H6 disilane 9.109 9.410 -0.301
NH2CH2CH2CH3 1-Propanamine 7.408 7.700 -0.292
C4H10O Methyl propyl ether 8.578 8.860 -0.282
C2H4O Ethylene oxide 4.157 4.431 -0.274
PCl3 Phosphorus trichloride 10.366 10.634 -0.268
CH3CH2NH2 Ethylamine 5.620 5.870 -0.249
C5H10 2-Pentene, (E)- 9.593 9.839 -0.247
CH3OCH3 Dimethyl ether 4.918 5.160 -0.242
CH3CH2OH Ethanol 4.873 5.112 -0.239
C4H8O Furan, tetrahydro- 7.647 7.880 -0.234
H2O Water 1.269 1.501 -0.232
H2CO Formaldehyde 2.542 2.770 -0.227
CH3COCH2CH3 2-Butanone 7.964 8.190 -0.226
C5H12 Pentane 9.655 9.879 -0.225
NO2 Nitrogen dioxide 2.687 2.910 -0.224
NO2 Nitrogen dioxide 2.687 2.910 -0.224
C5H10O 3-Pentanone 9.707 9.930 -0.223
SiH4 Silane 4.560 4.777 -0.217
SiH4 Silane 4.560 4.777 -0.217
C5H11Cl Pentane, 1-chloro- 11.785 12.000 -0.215
H2S Hydrogen sulfide 3.417 3.631 -0.213
H2S Hydrogen sulfide 3.417 3.631 -0.213
CH3CH2CH2CH3 Butane 7.815 8.020 -0.205
CH2CO Ketene 4.196 4.400 -0.204
CH2F2 Methane, difluoro- 2.561 2.761 -0.200
C2H6O2 1,2-Ethanediol 5.510 5.710 -0.200
SO2 Sulfur dioxide 3.686 3.882 -0.196
N2H4 Hydrazine 3.265 3.460 -0.196
CH3CCH propyne 5.356 5.550 -0.194
CH3CH2SH ethanethiol 7.189 7.380 -0.191
N2O Nitrous oxide 2.807 2.998 -0.191
N2O Nitrous oxide 2.807 2.998 -0.191
C5H12O Propane, 1-ethoxy- 10.490 10.680 -0.190
HD Deuterium hydride 0.603 0.791 -0.188
H2 Hydrogen diatomic 0.603 0.787 -0.184
H2 Hydrogen diatomic 0.603 0.787 -0.184
CHOCH2CH2CH3 Butanal 7.996 8.180 -0.184
D2 Deuterium diatomic 0.603 0.783 -0.180
CH3CH(CH3)CH3 Isobutane 7.830 8.009 -0.179
CH3CH(CH3)CH3 Isobutane 7.830 8.009 -0.179
CH3CH2CHO Propanal 6.176 6.350 -0.174
Cl2 Chlorine diatomic 4.438 4.610 -0.172
Cl2 Chlorine diatomic 4.438 4.610 -0.172
CH3OH Methyl alcohol 3.046 3.210 -0.163
C2H4 Ethylene 4.025 4.188 -0.162
C2H4 Ethylene 4.025 4.188 -0.162
NH3 Ammonia 1.949 2.103 -0.154
NH3 Ammonia 1.949 2.103 -0.154
OCS Carbonyl sulfide 4.942 5.090 -0.148
CH3Cl Methyl chloride 4.273 4.416 -0.143
CH3COOH Acetic acid 5.016 5.149 -0.133
C6H14 Hexane 11.515 11.630 -0.115
C2N2 Cyanogen 4.904 5.015 -0.111
C2N2 Cyanogen 4.904 5.015 -0.111
HCN Hydrogen cyanide 2.483 2.593 -0.111
HCN Hydrogen cyanide 2.483 2.593 -0.111
C2H2 Acetylene 3.377 3.487 -0.110
C5H5N Pyridine 9.383 9.493 -0.110
CCl2O Phosgene 6.682 6.790 -0.108
HCl Hydrogen chloride 2.412 2.515 -0.103
HCl Hydrogen chloride 2.412 2.515 -0.103
NF3 Nitrogen trifluoride 2.708 2.810 -0.101
CH3F Methyl fluoride 2.440 2.540 -0.100
C5H11N Piperidine 10.223 10.320 -0.096
HF Hydrogen fluoride 0.706 0.800 -0.094
HF Hydrogen fluoride 0.706 0.800 -0.094
CH3NO2 Methane, nitro- 4.708 4.800 -0.092
CHF3 Methane, trifluoro- 2.710 2.801 -0.090
O2 Oxygen diatomic 1.479 1.562 -0.082
O2 Oxygen diatomic 1.479 1.562 -0.082
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.799 7.880 -0.081
C4H10O 2-Butanol, (.+/-.)- 8.491 8.570 -0.078
C4H4O Furan 7.153 7.230 -0.077
BF3 Borane, trifluoro- 2.345 2.420 -0.075
C4H10O Ethoxy ethane 8.658 8.730 -0.072
CH3CCCH3 2-Butyne 7.413 7.480 -0.068
C2H6 Ethane 4.167 4.226 -0.059
CH3SOCH3 Dimethyl sulfoxide 7.914 7.969 -0.055
NO Nitric oxide 1.644 1.698 -0.054
NO Nitric oxide 1.644 1.698 -0.054
HCOOH Formic acid 3.270 3.319 -0.049
CH2CHCH3 Propene 5.941 5.990 -0.049
CH3OCHO methyl formate 5.006 5.050 -0.045
CHONH2 formamide 4.037 4.080 -0.042
CH3COCH3 Acetone 6.231 6.270 -0.039
CH3NH2 methyl amine 3.717 3.754 -0.037
CH3NH2 methyl amine 3.717 3.754 -0.037
CH4 Methane 2.415 2.448 -0.033
CH4 Methane 2.415 2.448 -0.033
F2 Fluorine diatomic 1.134 1.160 -0.026
F2 Fluorine diatomic 1.134 1.160 -0.026
CO2 Carbon dioxide 2.483 2.507 -0.024
CO2 Carbon dioxide 2.483 2.507 -0.024
CO Carbon monoxide 1.931 1.953 -0.022
CO Carbon monoxide 1.931 1.953 -0.022
HCOOC2H5 Ethyl formate 6.859 6.880 -0.021
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.859 9.879 -0.020
SiF4 Silicon tetrafluoride 3.299 3.319 -0.020
C6H5CHO benzaldehyde 12.781 12.800 -0.019
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.011 8.030 -0.019
C4H8O2 1,4-Dioxane 8.413 8.430 -0.017
CF4 Carbon tetrafluoride 2.808 2.824 -0.017
CH3CHCHCH3 2-Butene, (E)- 7.864 7.880 -0.016
SF6 Sulfur Hexafluoride 4.477 4.490 -0.013
CH3COOCH3 methyl acetate 6.802 6.811 -0.009
CF3Cl Methane, chlorotrifluoro- 4.646 4.650 -0.004
CH3CF3 Ethane, 1,1,1-trifluoro- 4.396 4.400 -0.004
CHOCHCHCH3 2-Butenal 8.499 8.500 -0.001
CH2ClCHCl2 1,1,2-trichloroethane 10.273 10.260 0.013
N2 Nitrogen diatomic 1.731 1.710 0.021
N2 Nitrogen diatomic 1.731 1.710 0.021
CH3CHOHCH3 Isopropyl alcohol 6.724 6.670 0.054
CH3CN Acetonitrile 4.335 4.280 0.055
C3H8 Propane 5.985 5.921 0.064
CH3CHCl2 Ethane, 1,1-dichloro- 8.225 8.161 0.064
C4H5N Pyrrole 8.005 7.940 0.066
C4H4O2 2-Oxetanone, 4-methylene- 8.070 8.000 0.070
C3H8O3 1,2,3-Propanetriol 7.941 7.860 0.081
C6H5OH phenol 11.001 10.909 0.092
C6H10 1-Hexyne 11.001 10.900 0.101
PH3 Phosphine 4.342 4.237 0.105
PH3 Phosphine 4.342 4.237 0.105
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.257 8.150 0.107
CH3CONH2 Acetamide 5.777 5.670 0.107
CH3CCl3 Ethane, 1,1,1-trichloro- 10.257 10.120 0.137
CH3NHCH3 Dimethylamine 5.602 5.447 0.155
C5H9N Propanenitrile, 2,2-dimethyl- 9.747 9.591 0.156
C3H6O3 1,3,5-Trioxane 7.177 7.020 0.157
PF5 Phosphorus pentafluoride 3.817 3.650 0.167
CH3CHO Acetaldehyde 4.461 4.278 0.183
C4H5N (E)-2-Butenenitrile 8.398 8.201 0.197
SiCl4 Silane, tetrachloro- 11.474 11.269 0.204
CF2Cl2 difluorodichloromethane 6.578 6.370 0.208
C6H6 Benzene 10.169 9.959 0.209
CH2CCl2 Ethene, 1,1-dichloro- 8.063 7.830 0.232
CFCl3 Trichloromonofluoromethane 8.530 8.249 0.281
CH2CCH2 allene 5.992 5.690 0.302
CHCl3 Chloroform 8.437 8.129 0.307
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.316 8.000 0.316
C6H5CH3 toluene 12.183 11.861 0.323
C10H8 naphthalene 17.730 17.400 0.330
C6H5NH2 aniline 11.967 11.581 0.386
C6H5CHCH2 Styrene 14.798 14.409 0.388
C4H4S Thiophene 9.434 9.010 0.424
CCl4 Carbon tetrachloride 10.470 10.002 0.468
CHClCCl2 Trichloroethylene 10.236 9.751 0.485
N(CH3)3 Trimethylamine 7.562 7.076 0.486
C4H2 Diacetylene 7.301 6.811 0.490
C4H2 Diacetylene 7.301 6.811 0.490
C2H5SC2H5 Diethyl sulfide 11.079 10.549 0.529
C3H2N2 Malononitrile 6.326 5.790 0.537
C6H5Cl chlorobenzene 12.413 11.861 0.552
C5H8 Spiropentane 8.632 8.049 0.582
C6H5NO2 Nitrobenzene 12.908 12.259 0.648
C5H12 Butane, 2-methyl- 9.602 8.770 0.833
MgO magnesium oxide 7.815 1.750 6.065