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Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for MP2/3-21G

species name calculated experimental difference
C4H8O2 Butanoic acid 6.419    
O2 Oxygen diatomic -7.325 1.562 -8.887
MgO magnesium oxide -5.983 1.750 -7.733
C16H10 Pyrene 22.670 29.720 -7.050
CH3CHClCH2CH3 Butane, 2-chloro- 7.206 12.499 -5.293
ClF3 Chlorine trifluoride 2.557 7.483 -4.926
SiH3Cl chlorosilane 4.290 9.113 -4.824
SiH3Cl chlorosilane 4.295 9.113 -4.818
ClF3 Chlorine trifluoride 2.862 7.483 -4.622
NO2 Nitrogen dioxide -1.633 2.910 -4.544
NO2 Nitrogen dioxide -1.633 2.910 -4.544
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.597 17.886 -4.289
BBr3 Boron tribromide 7.094 11.351 -4.257
NO2 Nitrogen dioxide -1.280 2.910 -4.190
C10H8 naphthalene 13.222 17.400 -4.177
(CH3)3CC(CH3)3 tetramethylbutane 11.513 15.610 -4.097
PBr3 Phosphorus tribromide 10.298 14.380 -4.082
C10H22 Decane 15.069 19.100 -4.031
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.314 11.301 -3.986
C9H20 Nonane 13.547 17.370 -3.823
C5H12O 1-Pentanol 7.963 11.581 -3.618
CCl3CHO trichloroacetaldehyde 6.934 10.500 -3.566
C6H5CHO benzaldehyde 9.240 12.800 -3.560
GeCl4 Germanium Tetrachloride 8.942 12.490 -3.548
CH3CHBrCH3 i-propyl bromide 6.080 9.600 -3.520
Xe Xenon atom 0.486 4.005 -3.519
CSe2 Carbon diselenide 7.817 11.269 -3.453
C6H15N triethylamine 9.960 13.380 -3.420
C6H4Cl2 1,3-dichlorobenzene 10.312 13.729 -3.418
CH2CHCHCH2 1,3-Butadiene 5.518 8.881 -3.363
BCl3 Borane, trichloro- 5.339 8.700 -3.361
BCl3 Borane, trichloro- 5.339 8.700 -3.360
CHClCCl2 Trichloroethylene 6.446 9.751 -3.305
CCl4 Carbon tetrachloride 6.760 10.002 -3.243
CCl4 Carbon tetrachloride 6.760 10.002 -3.242
Cl2CS Thiophosgene 6.332 9.573 -3.240
CH3CCl3 Ethane, 1,1,1-trichloro- 6.887 10.120 -3.232
C5H11Cl Pentane, 1-chloro- 8.842 12.000 -3.158
HCCCl Chloroacetylene 2.980 6.070 -3.090
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 4.947 8.030 -3.083
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.334 8.401 -3.067
C6H12 hex-1-ene 8.653 11.650 -2.997
CH3CH2CH2Br n-propyl bromide 6.104 9.070 -2.966
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.225 8.150 -2.925
C6H10 1-Hexyne 7.975 10.900 -2.925
C6H5F Fluorobenzene 7.324 10.200 -2.876
C5H12 Propane, 2,2-dimethyl- 7.382 10.240 -2.858
CHCl3 Chloroform 5.297 8.129 -2.833
CHCl3 Chloroform 5.298 8.129 -2.831
SiCl4 Silane, tetrachloro- 8.452 11.269 -2.817
NaLi lithium sodium 37.197 39.999 -2.802
CFCl3 Trichloromonofluoromethane 5.484 8.249 -2.765
CH2CCl2 Ethene, 1,1-dichloro- 5.075 7.830 -2.755
C5H5N Pyridine 6.767 9.493 -2.726
C2H5Br Ethyl bromide 4.558 7.280 -2.722
CH2Cl2 Methylene chloride 3.942 6.659 -2.718
CH2Cl2 Methylene chloride 3.943 6.659 -2.716
C5H10 2-Pentene, (E)- 7.176 9.839 -2.664
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.217 9.879 -2.663
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.352 8.000 -2.648
AsCl3 Arsenous trichloride 8.727 11.370 -2.643
CH3CHCl2 Ethane, 1,1-dichloro- 5.525 8.161 -2.636
C6H6 Benzene 7.331 9.959 -2.628
C6H6 Benzene 7.331 9.959 -2.628
C2H3Cl Ethene, chloro- 3.783 6.410 -2.627
C6H14 Hexane 9.016 11.630 -2.614
C3F8 perfluoropropane 3.933 6.525 -2.592
C4H5N Pyrrole 5.359 7.940 -2.581
C4H5N Pyrrole 5.359 7.940 -2.581
C3H7OC3H7 di-n-propyl ether 9.641 12.219 -2.578
C4H2 Diacetylene 4.237 6.811 -2.573
C5H10O 3-Pentanone 7.373 9.930 -2.557
C5H10O 3-Pentanone 7.373 9.930 -2.557
C6H12 Cyclohexane 8.445 11.000 -2.555
C4H2 Diacetylene 4.264 6.811 -2.547
C4H2 Diacetylene 4.264 6.811 -2.547
C5H12O Propane, 1-ethoxy- 8.141 10.680 -2.538
CHOCHCHCH3 2-Butenal 5.966 8.500 -2.534
N2 Nitrogen diatomic -0.812 1.710 -2.522
CS2 Carbon disulfide 6.257 8.749 -2.492
CS2 Carbon disulfide 6.257 8.749 -2.492
CH3CH2CH2CN Butanenitrile 5.936 8.400 -2.464
CHCCH2CH3 1-Butyne 4.952 7.410 -2.458
H2Se Hydrogen selenide 2.322 4.770 -2.448
H2Se Hydrogen selenide 2.322 4.770 -2.448
C4H4O Furan 4.835 7.230 -2.395
C4H4O Furan 4.836 7.230 -2.394
C4H5N (E)-2-Butenenitrile 5.834 8.201 -2.367
C5H12 Pentane 7.524 9.879 -2.356
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.649 8.000 -2.351
C3H4N2 1H-Pyrazole 4.888 7.230 -2.341
CH3CH(NH2)CH3 2-Propanamine 5.434 7.769 -2.336
CH3CCCH3 2-Butyne 5.153 7.480 -2.327
CH3CH2Cl Ethyl chloride 4.272 6.590 -2.318
C4H4S Thiophene 6.700 9.010 -2.310
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.199 6.499 -2.300
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.212 6.499 -2.288
CF2Cl2 difluorodichloromethane 4.084 6.370 -2.286
C5H8O Cyclopentanone 6.964 9.250 -2.286
C5H9N Propanenitrile, 2,2-dimethyl- 7.306 9.591 -2.285
CF2Cl2 difluorodichloromethane 4.086 6.370 -2.284
NH2CH2CH2CH3 1-Propanamine 5.417 7.700 -2.282
PCl3 Phosphorus trichloride 8.353 10.634 -2.280
C3H4N2 1H-Imidazole 4.821 7.090 -2.269
C3H4N2 1H-Imidazole 4.821 7.090 -2.268
C4H10O Methyl propyl ether 6.594 8.860 -2.266
CH3SCH3 Dimethyl sulfide 5.287 7.550 -2.263
CH3SCH3 Dimethyl sulfide 5.288 7.550 -2.262
BeH2 beryllium dihydride 2.083 4.340 -2.258
BeH2 beryllium dihydride 2.083 4.340 -2.258
CH2CHCHO Acrolein 4.140 6.379 -2.239
CH2C(CH3)CH3 1-Propene, 2-methyl- 5.642 7.880 -2.238
CH3CH2SH ethanethiol 5.148 7.380 -2.232
SeF6 Selenium hexafluoride 3.089 5.320 -2.231
CH3CH2SH ethanethiol 5.149 7.380 -2.230
CH3CH2SH ethanethiol 5.150 7.380 -2.229
CHOCH2CH2CH3 Butanal 5.964 8.180 -2.216
C5H10 Cyclopentane 6.971 9.170 -2.199
C5H10 Cyclopentane 6.971 9.170 -2.199
CCl2O Phosgene 4.596 6.790 -2.194
CH2ClCH2OH 2-Chloroethanol 4.687 6.880 -2.193
CH2CHCH2CH3 1-Butene 5.647 7.830 -2.184
C4H10O 2-Butanol, (.+/-.)- 6.391 8.570 -2.179
C3H8O3 1,2,3-Propanetriol 5.693 7.860 -2.166
CH3CH(CH3)CN Propanenitrile, 2-methyl- 5.891 8.049 -2.158
Cl2 Chlorine diatomic 2.453 4.610 -2.157
Si2H6 disilane 7.253 9.410 -2.157
Si2H6 disilane 7.253 9.410 -2.157
Cl2 Chlorine diatomic 2.453 4.610 -2.157
CH2CHCHO Acrolein 4.228 6.379 -2.152
C2H4S Thiirane 4.768 6.910 -2.141
C2H4S Thiirane 4.768 6.910 -2.141
CH3CHCHCH3 2-Butene, (E)- 5.750 7.880 -2.130
CH3CCH propyne 3.426 5.550 -2.124
CH3CCH propyne 3.426 5.550 -2.124
C2H5SC2H5 Diethyl sulfide 8.438 10.549 -2.112
C3H7NO dimethylformamide 5.710 7.809 -2.099
C4H10O 1-Butanol 6.480 8.570 -2.089
C4H10O Ethoxy ethane 6.653 8.730 -2.077
C4H10O Ethoxy ethane 6.654 8.730 -2.075
C4H4O2 2-Oxetanone, 4-methylene- 5.927 8.000 -2.073
CH3CH2COOH Propanoic Acid 4.907 6.960 -2.053
C4H8O2 Ethyl acetate 6.573 8.620 -2.047
AsH3 Arsine 3.431 5.468 -2.037
CH3CH(CH3)CH3 Isobutane 5.998 8.009 -2.011
CH3CH(CH3)CH3 Isobutane 5.998 8.009 -2.011
C2F6 hexafluoroethane 2.682 4.668 -1.986
CF3Cl Methane, chlorotrifluoro- 2.665 4.650 -1.985
CF3Cl Methane, chlorotrifluoro- 2.666 4.650 -1.984
PF3 Phosphorus trifluoride 2.434 4.414 -1.981
CH3CH2CH2CH3 Butane 6.048 8.020 -1.972
CH3CH2CH2CH3 Butane 6.048 8.020 -1.972
C6F6 hexafluorobenzene 7.622 9.580 -1.959
C3H7ONO Propyl nitrite 6.560 8.500 -1.940
C4H8O2 1,4-Dioxane 6.496 8.430 -1.935
GeF4 Germanium tetrafluoride 2.128 4.050 -1.922
GeF4 Germanium tetrafluoride 2.128 4.050 -1.921
C2N2 Cyanogen 3.111 5.015 -1.903
C2N2 Cyanogen 3.111 5.015 -1.903
C3F6 hexafluoropropene 3.944 5.838 -1.894
CH3CH2NH2 Ethylamine 3.985 5.870 -1.885
CF3CHF2 pentafluoroethane 2.756 4.623 -1.867
C2H6O2S Dimethyl sulfone 6.553 8.401 -1.848
C2H6O2S Dimethyl sulfone 6.553 8.401 -1.848
CH2CHCH3 Propene 4.143 5.990 -1.847
CH2CHCH3 Propene 4.143 5.990 -1.847
CH3CH2CHO Propanal 4.508 6.350 -1.842
CH3CH2CHO Propanal 4.508 6.350 -1.842
N2O4 Dinitrogen tetroxide 4.655 6.495 -1.840
C2H5CN ethyl cyanide 4.445 6.240 -1.795
CH3SOCH3 Dimethyl sulfoxide 6.179 7.969 -1.791
CH3COOCH3 methyl acetate 5.028 6.811 -1.782
P Phosphorus atom 1.848 3.630 -1.782
HCOOC2H5 Ethyl formate 5.103 6.880 -1.777
C2H6O2 1,2-Ethanediol 3.945 5.710 -1.765
C3H6O3 1,3,5-Trioxane 5.269 7.020 -1.751
C3H6O3 1,3,5-Trioxane 5.269 7.020 -1.751
CH3CONH2 Acetamide 3.920 5.670 -1.749
Cl Chlorine atom 0.435 2.180 -1.745
Cl Chlorine atom 0.435 2.180 -1.745
CH3COCH3 Acetone 4.531 6.270 -1.739
CH3COCH3 Acetone 4.531 6.270 -1.738
CH2CCH2 allene 3.958 5.690 -1.732
CH2CCH2 allene 3.958 5.690 -1.732
CH3CHOHCH3 Isopropyl alcohol 4.956 6.670 -1.714
C2H2 Acetylene 1.781 3.487 -1.706
C2H2 Acetylene 1.781 3.487 -1.706
H2S Hydrogen sulfide 1.927 3.631 -1.703
H2S Hydrogen sulfide 1.927 3.631 -1.703
H2S Hydrogen sulfide 1.928 3.631 -1.702
CH3Cl Methyl chloride 2.725 4.416 -1.691
CH3Cl Methyl chloride 2.725 4.416 -1.691
CH3Cl Methyl chloride 2.725 4.416 -1.691
C3H7OH 1-Propanol 4.991 6.670 -1.679
CH2CO Ketene 2.736 4.400 -1.664
CH2CO Ketene 2.737 4.400 -1.663
CH3COOH Acetic acid 3.494 5.149 -1.656
OCS Carbonyl sulfide 3.467 5.090 -1.624
OCS Carbonyl sulfide 3.468 5.090 -1.622
O3 Ozone 1.469 3.079 -1.610
O3 Ozone 1.469 3.079 -1.610
C2H4 Ethylene 2.591 4.188 -1.597
C2H4 Ethylene 2.591 4.188 -1.597
C2H4 Ethylene 2.591 4.188 -1.597
C3H6 Cyclopropane 4.047 5.640 -1.593
C3H6 Cyclopropane 4.047 5.640 -1.593
HCl Hydrogen chloride 0.937 2.515 -1.578
HCl Hydrogen chloride 0.937 2.515 -1.578
HCl Hydrogen chloride 0.938 2.515 -1.577
SiH4 Silane 3.207 4.777 -1.570
SiH4 Silane 3.207 4.777 -1.570
SiH4 Silane 3.207 4.777 -1.570
N2H4 Hydrazine 1.898 3.460 -1.562
N2H4 Hydrazine 1.898 3.460 -1.562
CH3OCH3 Dimethyl ether 3.601 5.160 -1.558
CH3OCH3 Dimethyl ether 3.602 5.160 -1.558
CH3SH Methanethiol 3.632 5.186 -1.555
CH3SH Methanethiol 3.632 5.186 -1.555
CH3SH Methanethiol 3.632 5.186 -1.555
N(CH3)3 Trimethylamine 5.522 7.076 -1.554
CH3CF3 Ethane, 1,1,1-trifluoro- 2.851 4.400 -1.549
CH3CH2OH Ethanol 3.569 5.112 -1.544
CH3CH2OH Ethanol 3.569 5.112 -1.544
CHONH2 formamide 2.539 4.080 -1.540
CHONH2 formamide 2.539 4.080 -1.540
C3H2N2 Malononitrile 4.287 5.790 -1.502
SiF4 Silicon tetrafluoride 1.862 3.319 -1.457
Ar Argon atom 0.207 1.664 -1.457
SO2 Sulfur dioxide 2.430 3.882 -1.452
SO2 Sulfur dioxide 2.436 3.882 -1.446
CH3NO2 Methane, nitro- 3.361 4.800 -1.439
CH3NO2 Methane, nitro- 3.361 4.800 -1.439
CH3NHCH3 Dimethylamine 4.034 5.447 -1.413
CF4 Carbon tetrafluoride 1.414 2.824 -1.410
C5H8 Spiropentane 6.650 8.049 -1.399
O2 Oxygen diatomic 0.182 1.562 -1.380
SF6 Sulfur Hexafluoride 3.111 4.490 -1.379
SF6 Sulfur Hexafluoride 3.111 4.490 -1.379
As4 Arsenic tetramer 15.924 17.293 -1.369
O2 Oxygen diatomic 0.201 1.562 -1.361
PF5 Phosphorus pentafluoride 2.308 3.650 -1.342
PF5 Phosphorus pentafluoride 2.308 3.650 -1.341
C5H12 Butane, 2-methyl- 7.433 8.770 -1.337
C3H8 Propane 4.587 5.921 -1.334
C3H8 Propane 4.587 5.921 -1.334
C3H8 Propane 4.587 5.921 -1.334
GeH4 Germane 3.441 4.770 -1.330
GeH4 Germane 3.441 4.770 -1.330
CH3OCHO methyl formate 3.722 5.050 -1.328
C2H4O Ethylene oxide 3.114 4.431 -1.317
C2H4O Ethylene oxide 3.115 4.431 -1.315
CH3CN Acetonitrile 2.966 4.280 -1.313
CH3CN Acetonitrile 2.966 4.280 -1.313
CHF3 Methane, trifluoro- 1.495 2.801 -1.306
CHF3 Methane, trifluoro- 1.496 2.801 -1.305
PH3 Phosphine 2.946 4.237 -1.290
PH3 Phosphine 2.947 4.237 -1.289
PH3 Phosphine 2.947 4.237 -1.289
CH3NH2 methyl amine 2.505 3.754 -1.249
CH3NH2 methyl amine 2.505 3.754 -1.249
CH3NH2 methyl amine 2.505 3.754 -1.249
HCOOH Formic acid 2.072 3.319 -1.248
HCOOH Formic acid 2.072 3.319 -1.248
HCOOH Formic acid 2.072 3.319 -1.248
NF3 Nitrogen trifluoride 1.597 2.810 -1.213
NF3 Nitrogen trifluoride 1.597 2.810 -1.213
HCOOH Formic acid 2.112 3.319 -1.208
NO Nitric oxide 0.500 1.698 -1.198
NO Nitric oxide 0.500 1.698 -1.198
NO Nitric oxide 0.500 1.698 -1.198
CH2F2 Methane, difluoro- 1.582 2.761 -1.178
CH2F2 Methane, difluoro- 1.583 2.761 -1.177
B2H6 Diborane 3.945 5.115 -1.170
B2H6 Diborane 3.946 5.115 -1.170
CH3CHO Acetaldehyde 3.119 4.278 -1.159
CH3CHO Acetaldehyde 3.120 4.278 -1.158
NH3 Ammonia 0.952 2.103 -1.150
NH3 Ammonia 0.952 2.103 -1.150
NH3 Ammonia 0.953 2.103 -1.150
HCN Hydrogen cyanide 1.458 2.593 -1.135
HCN Hydrogen cyanide 1.458 2.593 -1.135
HCN Hydrogen cyanide 1.459 2.593 -1.134
H2CO Formaldehyde 1.635 2.770 -1.134
H2CO Formaldehyde 1.636 2.770 -1.134
H2CO Formaldehyde 1.636 2.770 -1.134
H2CO Formaldehyde 1.636 2.770 -1.133
BF3 Borane, trifluoro- 1.289 2.420 -1.130
CH3OH Methyl alcohol 2.091 3.210 -1.118
CH3OH Methyl alcohol 2.092 3.210 -1.117
N2O Nitrous oxide 1.890 2.998 -1.108
N2O Nitrous oxide 1.890 2.998 -1.108
N2O Nitrous oxide 1.891 2.998 -1.107
C2H6 Ethane 3.149 4.226 -1.077
C2H6 Ethane 3.149 4.226 -1.077
C2H6 Ethane 3.149 4.226 -1.077
F2SO Thionyl Fluoride 2.864 3.927 -1.063
H2O Water 0.595 1.501 -0.906
H2O Water 0.596 1.501 -0.905
CH3F Methyl fluoride 1.656 2.540 -0.884
CH3F Methyl fluoride 1.656 2.540 -0.884
CH3F Methyl fluoride 1.657 2.540 -0.883
CO2 Carbon dioxide 1.671 2.507 -0.836
CO2 Carbon dioxide 1.671 2.507 -0.836
CO2 Carbon dioxide 1.671 2.507 -0.836
N Nitrogen atom 0.340 1.100 -0.760
C Carbon atom 1.000 1.760 -0.760
C Carbon atom 1.000 1.760 -0.760
CH4 Methane 1.690 2.448 -0.758
CH4 Methane 1.690 2.448 -0.758
CH4 Methane 1.690 2.448 -0.758
F2 Fluorine diatomic 0.438 1.160 -0.723
F2 Fluorine diatomic 0.438 1.160 -0.723
N2 Nitrogen diatomic 1.013 1.710 -0.697
N2 Nitrogen diatomic 1.013 1.710 -0.697
N2 Nitrogen diatomic 1.013 1.710 -0.697
N2 Nitrogen diatomic 1.013 1.710 -0.697
CO Carbon monoxide 1.286 1.953 -0.667
CO Carbon monoxide 1.286 1.953 -0.667
CO Carbon monoxide 1.329 1.953 -0.624
O Oxygen atom 0.192 0.802 -0.610
N Nitrogen atom 0.541 1.100 -0.559
HF Hydrogen fluoride 0.247 0.800 -0.553
HF Hydrogen fluoride 0.247 0.800 -0.553
HF Hydrogen fluoride 0.247 0.800 -0.553
F Fluorine atom 0.067 0.557 -0.490
F Fluorine atom 0.067 0.557 -0.490
C10H8 Azulene 15.044 15.520 -0.476
P4 Phosphorus tetramer 13.153 13.589 -0.436
SO3 Sulfur trioxide 3.884 4.297 -0.413
SO3 Sulfur trioxide 3.884 4.297 -0.413
Ne Neon atom 0.017 0.381 -0.364
Ne Neon atom 0.017 0.381 -0.364
Be Beryllium atom 5.340 5.600 -0.260
Be Beryllium atom 5.340 5.600 -0.260
CaO Calcium monoxide 5.454 2.841 2.613
Li Lithium atom 31.218 24.330 6.888
Li Lithium atom 31.218 24.330 6.888
Na Sodium atom 33.044 24.110 8.934