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Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for HF/6-31G

species name calculated experimental difference
HCCCl Chloroacetylene 3.251    
C16H10 Pyrene 22.993 29.720 -6.727
C14H10 Anthracene 20.730 26.700 -5.970
NaLi lithium sodium 34.534 39.999 -5.465
TiCl4 Titanium tetrachloride 9.781 15.001 -5.220
CH3CHClCH2CH3 Butane, 2-chloro- 7.443 12.499 -5.057
CHBr3 bromoform 6.815 11.840 -5.025
PBr3 Phosphorus tribromide 10.240 14.380 -4.140
GeCl4 Germanium Tetrachloride 8.456 12.490 -4.034
CSe2 Carbon diselenide 7.257 11.269 -4.013
C10H8 naphthalene 13.478 17.400 -3.921
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.513 11.301 -3.787
(CH3)3CC(CH3)3 tetramethylbutane 11.862 15.610 -3.747
BCl3 Borane, trichloro- 5.035 8.700 -3.665
C9H20 Nonane 13.852 17.370 -3.518
C5H12O 1-Pentanol 8.098 11.581 -3.482
C12H10 biphenyl 16.177 19.640 -3.463
C6H5OCH3 Anisole 9.706 13.100 -3.394
CCl3CHO trichloroacetaldehyde 7.150 10.500 -3.350
C6H5CHCH2 Styrene 11.082 14.409 -3.328
C6H15N triethylamine 10.095 13.380 -3.285
CH2ClCHCl2 1,1,2-trichloroethane 7.006 10.260 -3.254
C6H4Cl2 1,3-dichlorobenzene 10.502 13.729 -3.227
SiCl4 Silane, tetrachloro- 8.128 11.269 -3.141
CCl4 Carbon tetrachloride 6.912 10.002 -3.090
CH2CHCHCH2 1,3-Butadiene 5.840 8.881 -3.041
CH3CCl3 Ethane, 1,1,1-trichloro- 7.092 10.120 -3.028
C6H5NH2 aniline 8.608 11.581 -2.973
CHClCCl2 Trichloroethylene 6.797 9.751 -2.953
C5H11Cl Pentane, 1-chloro- 9.051 12.000 -2.949
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.471 8.401 -2.929
C8H18 Octane 12.323 15.239 -2.917
C6H5OH phenol 8.025 10.909 -2.884
AsCl3 Arsenous trichloride 8.507 11.370 -2.863
C6H5Cl chlorobenzene 8.998 11.861 -2.863
CFCl3 Trichloromonofluoromethane 5.461 8.249 -2.789
CS2 Carbon disulfide 5.999 8.749 -2.750
BrCN Cyanogen bromide 3.099 5.824 -2.724
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.310 8.030 -2.721
CHCl3 Chloroform 5.423 8.129 -2.706
C6H5F Fluorobenzene 7.504 10.200 -2.696
Br2 Bromine diatomic 3.762 6.431 -2.670
CF3Br Bromotrifluoromethane 3.029 5.650 -2.621
C6H5CH3 toluene 9.246 11.861 -2.615
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.550 8.150 -2.600
CH2Cl2 Methylene chloride 4.063 6.659 -2.596
C5H12 Propane, 2,2-dimethyl- 7.656 10.240 -2.584
C7H16 heptane 10.796 13.371 -2.575
CHFCl2 fluorodichloromethane 4.049 6.611 -2.562
C6H10 1-Hexyne 8.342 10.900 -2.559
C3H7OC3H7 di-n-propyl ether 9.667 12.219 -2.552
CH2CHCHCH2 1,3-Butadiene 6.347 8.881 -2.534
C6H12 hex-1-ene 9.122 11.650 -2.529
C5H5N Pyridine 6.968 9.493 -2.525
PCl3 Phosphorus trichloride 8.169 10.634 -2.465
CH3CHCl2 Ethane, 1,1-dichloro- 5.699 8.161 -2.461
C3H7OC3H7 di-n-propyl ether 9.763 12.219 -2.456
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.553 8.000 -2.447
CCl2O Phosgene 4.346 6.790 -2.443
C5H12O Propane, 1-ethoxy- 8.243 10.680 -2.437
CH2CCl2 Ethene, 1,1-dichloro- 5.399 7.830 -2.431
C2H8N2 Ethylenediamine 4.787 7.200 -2.413
C6H10O cyclohexanone 8.652 11.061 -2.409
HBr hydrogen bromide 1.209 3.616 -2.407
CH3Br methyl bromide 3.207 5.610 -2.403
C6H6 Benzene 7.572 9.959 -2.388
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.492 9.879 -2.387
H2Se Hydrogen selenide 2.391 4.770 -2.379
C5H10O 3-Pentanone 7.572 9.930 -2.358
C6H14 Hexane 9.276 11.630 -2.354
CF2Cl2 difluorodichloromethane 4.020 6.370 -2.351
C4H5N Pyrrole 5.604 7.940 -2.336
C6H5CN phenyl cyanide 9.671 11.981 -2.310
C3H8O2 Methane, dimethoxy- 5.394 7.700 -2.306
C5H11N Piperidine 8.045 10.320 -2.274
C6H4O2 parabenzoquinone 8.957 11.229 -2.273
C3H8O3 1,2,3-Propanetriol 5.627 7.860 -2.233
C5H10 2-Pentene, (E)- 7.609 9.839 -2.231
C5H11N Piperidine 8.099 10.320 -2.220
CH3CH(NH2)CH3 2-Propanamine 5.557 7.769 -2.213
C4H10O Methyl propyl ether 6.658 8.860 -2.202
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.300 6.499 -2.200
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.803 8.000 -2.198
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.313 6.499 -2.187
C3H7NO dimethylformamide 5.630 7.809 -2.179
C3H7NO dimethylformamide 5.630 7.809 -2.179
NH2CH2CH2CH3 1-Propanamine 5.537 7.700 -2.162
CH3CH2Cl Ethyl chloride 4.433 6.590 -2.157
C4H4O Furan 5.078 7.230 -2.152
Si2H6 disilane 7.274 9.410 -2.136
C5H8O Cyclopentanone 7.115 9.250 -2.135
CH2CHCH2CH2CH3 1-pentene 7.515 9.650 -2.135
CH2ClCH2OH 2-Chloroethanol 4.755 6.880 -2.126
C5H12 Pentane 7.764 9.879 -2.115
C4H6O2 2,3-Butanedione 6.103 8.201 -2.098
C3H8O2 Methane, dimethoxy- 5.606 7.700 -2.094
C4H8O2 Ethyl acetate 6.539 8.620 -2.081
CH3COCH2CH3 2-Butanone 6.122 8.190 -2.068
CH2CHCH2CH2CH3 1-pentene 7.594 9.650 -2.056
CH3CCCH3 2-Butyne 5.433 7.480 -2.048
C4H10O 2-Butanol, (.+/-.)- 6.525 8.570 -2.044
C4H2 Diacetylene 4.770 6.811 -2.040
C4H2 Diacetylene 4.770 6.811 -2.040
C4H4S Thiophene 6.987 9.010 -2.022
CH3CH2COOH Propanoic Acid 4.942 6.960 -2.018
CHOCH2CH2CH3 Butanal 6.162 8.180 -2.018
CHOCHCHCH3 2-Butenal 6.487 8.500 -2.013
C4H10O Ethoxy ethane 6.731 8.730 -1.999
C5H10 Cyclopentane 7.185 9.170 -1.985
CF3Cl Methane, chlorotrifluoro- 2.674 4.650 -1.976
C3H7ONO Propyl nitrite 6.526 8.500 -1.974
C4H10O 1-Butanol 6.595 8.570 -1.974
C4H8O2 1,4-Dioxane 6.462 8.430 -1.969
CH3SCH3 Dimethyl sulfide 5.582 7.550 -1.968
CH3CH2SH ethanethiol 5.436 7.380 -1.944
C5H9N Propanenitrile, 2,2-dimethyl- 7.652 9.591 -1.939
CH3CH2SH ethanethiol 5.443 7.380 -1.936
GeF4 Germanium tetrafluoride 2.122 4.050 -1.927
C3H7ONO Propyl nitrite 6.579 8.500 -1.921
C4H4O2 2-Oxetanone, 4-methylene- 6.088 8.000 -1.912
SeF6 Selenium hexafluoride 3.449 5.320 -1.871
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.192 8.049 -1.857
CH3CCH propyne 3.696 5.550 -1.854
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.046 7.880 -1.835
C3H6O3 1,3,5-Trioxane 5.201 7.020 -1.819
C4H8O Furan, tetrahydro- 6.064 7.880 -1.816
CH3CH2NH2 Ethylamine 4.066 5.870 -1.804
C2H6O2 1,2-Ethanediol 3.912 5.710 -1.798
PF3 Phosphorus trifluoride 2.620 4.414 -1.794
CH3CH2CH2CH3 Butane 6.226 8.020 -1.794
CH3COOCH3 methyl acetate 5.017 6.811 -1.793
C2H4S Thiirane 5.127 6.910 -1.783
CH3CH(CH3)CH3 Isobutane 6.230 8.009 -1.779
CH3CH(CH3)CH3 Isobutane 6.230 8.009 -1.779
CH2CHCH2CH3 1-Butene 6.057 7.830 -1.773
C4H5N (E)-2-Butenenitrile 6.435 8.201 -1.766
Li Lithium atom 22.576 24.330 -1.754
CH3CH2CH2CH3 Butane 6.267 8.020 -1.753
CH3CONH2 Acetamide 3.938 5.670 -1.731
CH2FCl fluorochloromethane 2.787 4.509 -1.723
CH3SOCH3 Dimethyl sulfoxide 6.247 7.969 -1.723
C2H5SC2H5 Diethyl sulfide 8.832 10.549 -1.718
CH3CHCHCH3 2-Butene, (E)- 6.163 7.880 -1.718
CHF2Cl difluorochloromethane 2.727 4.440 -1.713
Cl2 Chlorine diatomic 2.906 4.610 -1.704
Cl2 Chlorine diatomic 2.906 4.610 -1.704
Cl Chlorine atom 0.487 2.180 -1.693
OCS Carbonyl sulfide 3.404 5.090 -1.686
CH3CH2CHO Propanal 4.681 6.350 -1.669
C2H6O2S Dimethyl sulfone 6.740 8.401 -1.661
HCOOC2H5 Ethyl formate 5.224 6.880 -1.657
CH2CHCHO Acrolein 4.730 6.379 -1.649
CH3COOH Acetic acid 3.503 5.149 -1.647
CH3CHOHCH3 Isopropyl alcohol 5.061 6.670 -1.609
N2H4 Hydrazine 1.869 3.460 -1.591
CH3COCH3 Acetone 4.685 6.270 -1.585
CH3Cl Methyl chloride 2.840 4.416 -1.576
C3H7OH 1-Propanol 5.100 6.670 -1.570
H2S Hydrogen sulfide 2.065 3.631 -1.566
H2S Hydrogen sulfide 2.065 3.631 -1.566
CHONH2 formamide 2.532 4.080 -1.548
CHONH2 formamide 2.532 4.080 -1.548
CH2CO Ketene 2.876 4.400 -1.524
CH3OCHO methyl formate 3.530 5.050 -1.520
CH3OCH3 Dimethyl ether 3.640 5.160 -1.520
HCl Hydrogen chloride 1.001 2.515 -1.514
HCl Hydrogen chloride 1.001 2.515 -1.514
SiH4 Silane 3.279 4.777 -1.498
SiH4 Silane 3.279 4.777 -1.498
C3H5Cl 1-Propene, 3-chloro- 5.905 7.400 -1.496
CH3CH2OH Ethanol 3.621 5.112 -1.491
CH2CHCH3 Propene 4.504 5.990 -1.485
CH3CF3 Ethane, 1,1,1-trifluoro- 2.934 4.400 -1.466
C2H2 Acetylene 2.029 3.487 -1.458
C2N2 Cyanogen 3.558 5.015 -1.457
C2N2 Cyanogen 3.558 5.015 -1.457
SiF4 Silicon tetrafluoride 1.880 3.319 -1.439
N(CH3)3 Trimethylamine 5.642 7.076 -1.434
Ar Argon atom 0.237 1.664 -1.427
C3H6 Cyclopropane 4.255 5.640 -1.385
CH3NHCH3 Dimethylamine 4.111 5.447 -1.337
CH3NO2 Methane, nitro- 3.483 4.800 -1.317
CF4 Carbon tetrafluoride 1.533 2.824 -1.291
C2H4 Ethylene 2.904 4.188 -1.283
C2H4 Ethylene 2.904 4.188 -1.283
HCOOH Formic acid 2.061 3.319 -1.259
CHF3 Methane, trifluoro- 1.548 2.801 -1.253
CH2CCH2 allene 4.453 5.690 -1.237
BF3 Borane, trifluoro- 1.200 2.420 -1.219
CH3NH2 methyl amine 2.540 3.754 -1.213
CH3NH2 methyl amine 2.540 3.754 -1.213
C2H4O Ethylene oxide 3.230 4.431 -1.201
PH3 Phosphine 3.060 4.237 -1.177
PH3 Phosphine 3.060 4.237 -1.177
CH2F2 Methane, difluoro- 1.598 2.761 -1.162
NH3 Ammonia 0.949 2.103 -1.154
NH3 Ammonia 0.949 2.103 -1.154
C3H8 Propane 4.777 5.921 -1.145
C3H2N2 Malononitrile 4.663 5.790 -1.126
CH3OH Methyl alcohol 2.106 3.210 -1.103
CH3OH Methyl alcohol 2.106 3.210 -1.103
NF3 Nitrogen trifluoride 1.706 2.810 -1.103
CH3CN Acetonitrile 3.186 4.280 -1.094
C5H8 Spiropentane 6.960 8.049 -1.090
C5H12 Butane, 2-methyl- 7.687 8.770 -1.082
PF5 Phosphorus pentafluoride 2.578 3.650 -1.072
N2O Nitrous oxide 1.928 2.998 -1.070
N2O Nitrous oxide 1.928 2.998 -1.070
NO2 Nitrogen dioxide 1.874 2.910 -1.036
NO2 Nitrogen dioxide 1.874 2.910 -1.036
CH3CHO Acetaldehyde 3.253 4.278 -1.025
H2CO Formaldehyde 1.757 2.770 -1.012
H2CO Formaldehyde 1.757 2.770 -1.012
C2H6 Ethane 3.225 4.226 -1.001
O3 Ozone 2.108 3.079 -0.971
HCN Hydrogen cyanide 1.646 2.593 -0.948
HCN Hydrogen cyanide 1.646 2.593 -0.948
C2H6 Ethane 3.293 4.226 -0.933
H2O Water 0.587 1.501 -0.914
CO2 Carbon dioxide 1.645 2.507 -0.862
CO2 Carbon dioxide 1.645 2.507 -0.862
CH3F Methyl fluoride 1.687 2.540 -0.853
CH3F Methyl fluoride 1.687 2.540 -0.853
CO Carbon monoxide 1.147 1.953 -0.806
FCN Cyanogen fluoride 1.749 2.550 -0.801
B Boron atom 2.253 3.030 -0.777
SO2 Sulfur dioxide 3.140 3.882 -0.742
O2 Oxygen diatomic 0.864 1.562 -0.698
SF6 Sulfur Hexafluoride 3.812 4.490 -0.678
CH4 Methane 1.776 2.448 -0.672
CH4 Methane 1.776 2.448 -0.672
C Carbon atom 1.119 1.760 -0.641
CO Carbon monoxide 1.318 1.953 -0.635
CO Carbon monoxide 1.318 1.953 -0.635
NO Nitric oxide 1.101 1.698 -0.598
O Oxygen atom 0.241 0.802 -0.561
HF Hydrogen fluoride 0.259 0.800 -0.542
HF Hydrogen fluoride 0.259 0.800 -0.542
N2 Nitrogen diatomic 1.173 1.710 -0.537
N2 Nitrogen diatomic 1.173 1.710 -0.537
N2 Nitrogen diatomic 1.173 1.710 -0.537
O2 Oxygen diatomic 1.047 1.562 -0.515
O2 Oxygen diatomic 1.047 1.562 -0.515
N Nitrogen atom 0.636 1.100 -0.464
F Fluorine atom 0.093 0.557 -0.464
F Fluorine atom 0.093 0.557 -0.464
F2 Fluorine diatomic 0.698 1.160 -0.463
F2 Fluorine diatomic 0.698 1.160 -0.463
Ne Neon atom 0.036 0.381 -0.345
Ne Neon atom 0.036 0.381 -0.345
C10H8 Azulene 15.244 15.520 -0.276
Be Beryllium atom 5.598 5.600 -0.002
Be Beryllium atom 5.598 5.600 -0.002
Na Sodium atom 27.595 24.110 3.486
MgO magnesium oxide 11.793 1.750 10.043
CaO Calcium monoxide 27.330 2.841 24.490