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

Comparison of polarizabilities for PBEPBE/6-311G*

species name calculated experimental difference
C4H8O2 Butanoic acid 7.851    
NaLi lithium sodium 32.996 39.999 -7.004
NaLi lithium sodium 32.996 39.999 -7.004
ClF3 Chlorine trifluoride 3.220 7.483 -4.263
SiH3Cl chlorosilane 5.101 9.113 -4.012
SiH3Cl chlorosilane 5.102 9.113 -4.012
ClF3 Chlorine trifluoride 3.671 7.483 -3.812
CH3CHClCH2CH3 Butane, 2-chloro- 8.777 12.499 -3.722
C60 Buckminsterfullerene 75.684 79.000 -3.316
CH2ClCH2CH3 Propane, 1-chloro- 6.865 10.000 -3.135
TiCl4 Titanium tetrachloride 11.875 15.001 -3.126
C6H5Br bromobenzene 11.625 14.700 -3.075
CH2ClCH2CH3 Propane, 1-chloro- 6.929 10.000 -3.071
PBr3 Phosphorus tribromide 11.517 14.380 -2.863
CHBr3 bromoform 8.999 11.840 -2.841
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.742 11.301 -2.558
CSe2 Carbon diselenide 8.824 11.269 -2.445
CS2 Carbon disulfide 6.313 8.749 -2.436
CS2 Carbon disulfide 6.313 8.749 -2.436
CH2Br2 dibromomethane 6.318 8.680 -2.362
CH2Br2 dibromomethane 6.318 8.680 -2.362
PCl3 Phosphorus trichloride 8.308 10.634 -2.325
C16H10 Pyrene 27.497 29.720 -2.223
HI Hydrogen iodide 3.261 5.453 -2.192
HI Hydrogen iodide 3.261 5.453 -2.192
Br2 Bromine diatomic 4.277 6.431 -2.154
Br2 Bromine diatomic 4.277 6.431 -2.154
AsCl3 Arsenous trichloride 9.231 11.370 -2.139
CH2CHCHCH2 1,3-Butadiene 6.791 8.881 -2.090
Cl2CS Thiophosgene 7.487 9.573 -2.085
CH2ClCHCl2 1,1,2-trichloroethane 8.192 10.260 -2.068
BCl3 Borane, trichloro- 6.640 8.700 -2.060
BCl3 Borane, trichloro- 6.641 8.700 -2.059
CH2Cl2 Methylene chloride 4.624 6.659 -2.035
CH2Cl2 Methylene chloride 4.624 6.659 -2.035
HCCCl Chloroacetylene 4.041 6.070 -2.029
CH3I methyl iodide 5.320 7.325 -2.005
CH3I methyl iodide 5.320 7.325 -2.005
CCl4 Carbon tetrachloride 7.998 10.002 -2.004
CCl4 Carbon tetrachloride 7.999 10.002 -2.003
C2H3Br vinyl bromide 5.587 7.590 -2.003
N2 Nitrogen diatomic -0.291 1.710 -2.001
Cl2 Chlorine diatomic 2.639 4.610 -1.971
Cl2 Chlorine diatomic 2.639 4.610 -1.971
C5H12O 1-Pentanol 9.625 11.581 -1.955
BBr3 Boron tribromide 9.406 11.351 -1.945
SiCl4 Silane, tetrachloro- 9.356 11.269 -1.914
P Phosphorus atom 1.717 3.630 -1.913
CFCl3 Trichloromonofluoromethane 6.372 8.249 -1.877
CCl3CHO trichloroacetaldehyde 8.646 10.500 -1.854
CHFCl2 fluorodichloromethane 4.776 6.611 -1.835
CHCl3 Chloroform 6.295 8.129 -1.835
CHCl3 Chloroform 6.296 8.129 -1.834
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.592 8.401 -1.809
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.226 8.030 -1.804
GeCl4 Germanium Tetrachloride 10.693 12.490 -1.798
CH3CCl3 Ethane, 1,1,1-trichloro- 8.365 10.120 -1.755
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 16.156 17.886 -1.730
CH3Br methyl bromide 3.892 5.610 -1.718
CH3Br methyl bromide 3.892 5.610 -1.718
CCl2O Phosgene 5.084 6.790 -1.706
CH3CHBrCH3 i-propyl bromide 7.902 9.600 -1.698
CHClCCl2 Trichloroethylene 8.053 9.751 -1.698
C14H10 Anthracene 25.012 26.700 -1.688
BrCN Cyanogen bromide 4.149 5.824 -1.674
BrCN Cyanogen bromide 4.149 5.824 -1.674
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.487 8.150 -1.663
C2H3Cl Ethene, chloro- 4.760 6.410 -1.650
HBr hydrogen bromide 1.976 3.616 -1.639
HBr hydrogen bromide 1.976 3.616 -1.639
CH2CHCHCH2 1,3-Butadiene 7.263 8.881 -1.618
BeH2 beryllium dihydride 2.744 4.340 -1.597
BeH2 beryllium dihydride 2.744 4.340 -1.597
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.407 8.000 -1.593
CF2Cl2 difluorodichloromethane 4.794 6.370 -1.576
CF2Cl2 difluorodichloromethane 4.794 6.370 -1.576
(CH3)3CC(CH3)3 tetramethylbutane 14.078 15.610 -1.531
CF3Br Bromotrifluoromethane 4.139 5.650 -1.511
CF3Br Bromotrifluoromethane 4.139 5.650 -1.511
H2Se Hydrogen selenide 3.261 4.770 -1.509
H2Se Hydrogen selenide 3.261 4.770 -1.509
C2H4S Thiirane 5.410 6.910 -1.500
C2H4S Thiirane 5.410 6.910 -1.500
CH3CH2Cl Ethyl chloride 5.100 6.590 -1.490
CH2CCl2 Ethene, 1,1-dichloro- 6.342 7.830 -1.488
CH3CHCl2 Ethane, 1,1-dichloro- 6.673 8.161 -1.488
N2O4 Dinitrogen tetroxide 5.041 6.495 -1.453
N2O4 Dinitrogen tetroxide 5.044 6.495 -1.451
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.055 6.499 -1.445
CH3SCH3 Dimethyl sulfide 6.113 7.550 -1.437
CH3SCH3 Dimethyl sulfide 6.114 7.550 -1.436
C5H11Cl Pentane, 1-chloro- 10.580 12.000 -1.420
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.091 6.499 -1.408
C6H5OCH3 Anisole 11.700 13.100 -1.400
OCS Carbonyl sulfide 3.700 5.090 -1.390
OCS Carbonyl sulfide 3.700 5.090 -1.390
C6H5CHO benzaldehyde 11.432 12.800 -1.368
C6H5CHO benzaldehyde 11.433 12.800 -1.367
C10H8 naphthalene 16.035 17.400 -1.365
C10H8 naphthalene 16.035 17.400 -1.365
C2H5Br Ethyl bromide 5.925 7.280 -1.356
C2H5Br Ethyl bromide 5.925 7.280 -1.356
PF3 Phosphorus trifluoride 3.064 4.414 -1.351
H2S Hydrogen sulfide 2.294 3.631 -1.336
H2S Hydrogen sulfide 2.294 3.631 -1.336
H2S Hydrogen sulfide 2.295 3.631 -1.336
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.668 8.000 -1.332
CF3Cl Methane, chlorotrifluoro- 3.324 4.650 -1.326
CF3Cl Methane, chlorotrifluoro- 3.324 4.650 -1.326
C5H5N Pyridine 8.200 9.493 -1.293
CH2ClCH2OH 2-Chloroethanol 5.593 6.880 -1.287
CH3Cl Methyl chloride 3.132 4.416 -1.283
CH3Cl Methyl chloride 3.132 4.416 -1.283
CH3Cl Methyl chloride 3.133 4.416 -1.283
CH3CH2SH ethanethiol 6.099 7.380 -1.280
CH3CH2SH ethanethiol 6.099 7.380 -1.280
CH3CH2CH2Br n-propyl bromide 7.801 9.070 -1.269
CH2FCl fluorochloromethane 3.263 4.509 -1.247
C6H5OH phenol 9.668 10.909 -1.241
C4H5N Pyrrole 6.715 7.940 -1.225
C4H5N Pyrrole 6.715 7.940 -1.225
HCl Hydrogen chloride 1.300 2.515 -1.215
HCl Hydrogen chloride 1.300 2.515 -1.215
HCl Hydrogen chloride 1.300 2.515 -1.215
As4 Arsenic tetramer 16.088 17.293 -1.206
C2H6O2S Dimethyl sulfone 7.206 8.401 -1.195
C2H6O2S Dimethyl sulfone 7.206 8.401 -1.195
O3 Ozone 1.892 3.079 -1.188
O3 Ozone 1.892 3.079 -1.188
C3H4N2 1H-Pyrazole 6.049 7.230 -1.181
C4H4O Furan 6.055 7.230 -1.175
C4H4O Furan 6.055 7.230 -1.175
C3F8 perfluoropropane 5.349 6.525 -1.175
C6H5Cl chlorobenzene 10.691 11.861 -1.170
CH3CH2SH ethanethiol 6.224 7.380 -1.156
C6H5CHCH2 Styrene 13.263 14.409 -1.147
C5H12 Propane, 2,2-dimethyl- 9.102 10.240 -1.138
C3H8O2 Methane, dimethoxy- 6.568 7.700 -1.132
CH3CH2CH2CN Butanenitrile 7.280 8.400 -1.120
CH3CCH propyne 4.434 5.550 -1.116
CH3CCH propyne 4.434 5.550 -1.116
CHCCH2CH3 1-Butyne 6.294 7.410 -1.116
C6H4Cl2 1,3-dichlorobenzene 12.621 13.729 -1.109
C6H4O2 parabenzoquinone 10.127 11.229 -1.103
CHF2Cl difluorochloromethane 3.338 4.440 -1.101
C6H6 Benzene 8.880 9.959 -1.079
C6H6 Benzene 8.881 9.959 -1.079
C2H8N2 Ethylenediamine 6.122 7.200 -1.079
CH2CO Ketene 3.329 4.400 -1.071
CH2CO Ketene 3.329 4.400 -1.071
C6H5NH2 aniline 10.512 11.581 -1.068
CH2CHCHO Acrolein 5.336 6.379 -1.044
C6H12 Cyclohexane 9.962 11.000 -1.038
AsH3 Arsine 4.435 5.468 -1.033
AsH3 Arsine 4.435 5.468 -1.033
C2H2 Acetylene 2.456 3.487 -1.031
C2H2 Acetylene 2.456 3.487 -1.031
C9H20 Nonane 16.346 17.370 -1.024
C6H15N triethylamine 12.365 13.380 -1.015
C3H4N2 1H-Imidazole 6.082 7.090 -1.008
C3H4N2 1H-Imidazole 6.083 7.090 -1.007
CH3SH Methanethiol 4.188 5.186 -0.999
CH3SH Methanethiol 4.188 5.186 -0.999
CH3SH Methanethiol 4.188 5.186 -0.999
CH3CH(NH2)CH3 2-Propanamine 6.779 7.769 -0.990
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.890 9.879 -0.989
N2H4 Hydrazine 2.476 3.460 -0.984
N2H4 Hydrazine 2.476 3.460 -0.984
C2F6 hexafluoroethane 3.685 4.668 -0.983
C4H4S Thiophene 8.032 9.010 -0.978
C6H12 hex-1-ene 10.676 11.650 -0.975
NH2CH2CH2CH3 1-Propanamine 6.728 7.700 -0.972
CF3CHF2 pentafluoroethane 3.667 4.623 -0.956
C6H10 1-Hexyne 9.950 10.900 -0.951
C5H10 2-Pentene, (E)- 8.894 9.839 -0.945
C6H5CH3 toluene 10.916 11.861 -0.945
NO2 Nitrogen dioxide 1.979 2.910 -0.931
NO2 Nitrogen dioxide 1.979 2.910 -0.931
NO2 Nitrogen dioxide 1.980 2.910 -0.931
CH3CH2COOH Propanoic Acid 6.033 6.960 -0.927
SO2 Sulfur dioxide 2.959 3.882 -0.923
SO2 Sulfur dioxide 2.959 3.882 -0.923
C10H22 Decane 18.179 19.100 -0.920
Si2H6 disilane 8.494 9.410 -0.916
Si2H6 disilane 8.494 9.410 -0.916
C2H6O2 1,2-Ethanediol 4.795 5.710 -0.915
CH3CCCH3 2-Butyne 6.567 7.480 -0.913
C5H10O 3-Pentanone 9.020 9.930 -0.910
C5H10O 3-Pentanone 9.020 9.930 -0.910
C6H10O cyclohexanone 10.154 11.061 -0.906
C4H4O2 2-Oxetanone, 4-methylene- 7.096 8.000 -0.905
CH2CHCH2CH2CH3 1-pentene 8.746 9.650 -0.904
C5H8O Cyclopentanone 8.346 9.250 -0.903
C6H12 Cyclohexane 10.100 11.000 -0.900
CH2CHCHO Acrolein 5.480 6.379 -0.899
CH2CHCHO Acrolein 5.480 6.379 -0.899
C2H4 Ethylene 3.290 4.188 -0.897
C2H4 Ethylene 3.291 4.188 -0.897
C2H4 Ethylene 3.291 4.188 -0.897
CF3CH2F 1,1,1,2-tetrafluoroethane 3.655 4.549 -0.895
CH3SOCH3 Dimethyl sulfoxide 7.076 7.969 -0.893
C4H10O Methyl propyl ether 7.970 8.860 -0.890
C3H7NO dimethylformamide 6.924 7.809 -0.885
C3H7NO dimethylformamide 6.924 7.809 -0.885
C2N2 Cyanogen 4.143 5.015 -0.872
C2N2 Cyanogen 4.143 5.015 -0.872
CH3COCH2CH3 2-Butanone 7.321 8.190 -0.869
C4H6O2 2,3-Butanedione 7.336 8.201 -0.864
C4H2 Diacetylene 5.946 6.811 -0.864
C4H2 Diacetylene 5.946 6.811 -0.864
C5H10 Cyclopentane 8.314 9.170 -0.855
C5H10 Cyclopentane 8.314 9.170 -0.855
CH3CH2NH2 Ethylamine 5.017 5.870 -0.853
C6H5NO2 Nitrobenzene 11.408 12.259 -0.852
CH3NO2 Methane, nitro- 3.948 4.800 -0.852
CH3NO2 Methane, nitro- 3.948 4.800 -0.851
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.030 7.880 -0.851
CHOCHCHCH3 2-Butenal 7.661 8.500 -0.839
SF6 Sulfur Hexafluoride 3.655 4.490 -0.835
SF6 Sulfur Hexafluoride 3.655 4.490 -0.835
C3H8O3 1,2,3-Propanetriol 7.026 7.860 -0.834
C5H12O Propane, 1-ethoxy- 9.847 10.680 -0.833
NF3 Nitrogen trifluoride 1.982 2.810 -0.827
NF3 Nitrogen trifluoride 1.982 2.810 -0.827
N2O Nitrous oxide 2.175 2.998 -0.822
N2O Nitrous oxide 2.175 2.998 -0.822
N2O Nitrous oxide 2.176 2.998 -0.822
CH3COOH Acetic acid 4.328 5.149 -0.822
SiH4 Silane 3.957 4.777 -0.820
SiH4 Silane 3.962 4.777 -0.815
SiH4 Silane 3.962 4.777 -0.815
CHOCH2CH2CH3 Butanal 7.367 8.180 -0.813
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.241 8.049 -0.808
CH2CHCH2CH2CH3 1-pentene 8.851 9.650 -0.798
CH2CHCH3 Propene 5.194 5.990 -0.795
CH2CHCH2CH3 1-Butene 7.035 7.830 -0.795
CH2CHCH2CH3 1-Butene 7.035 7.830 -0.795
CH2CHCH3 Propene 5.195 5.990 -0.795
CF4 Carbon tetrafluoride 2.031 2.824 -0.793
CH3OCH3 Dimethyl ether 4.368 5.160 -0.792
CH3OCH3 Dimethyl ether 4.370 5.160 -0.790
C5H12 Pentane 9.098 9.879 -0.781
C3H6 Cyclopropane 4.863 5.640 -0.777
C3H6 Cyclopropane 4.863 5.640 -0.777
CH3CH2OH Ethanol 4.336 5.112 -0.776
CH3CH2OH Ethanol 4.338 5.112 -0.775
CHONH2 formamide 3.309 4.080 -0.770
CHONH2 formamide 3.310 4.080 -0.770
CHONH2 formamide 3.310 4.080 -0.770
C2H5CN ethyl cyanide 5.472 6.240 -0.769
CHF3 Methane, trifluoro- 2.034 2.801 -0.767
CHF3 Methane, trifluoro- 2.034 2.801 -0.767
C2H4O Ethylene oxide 3.666 4.431 -0.765
SO3 Sulfur trioxide 3.534 4.297 -0.763
C2H4O Ethylene oxide 3.668 4.431 -0.763
SO3 Sulfur trioxide 3.535 4.297 -0.762
C5H11N Piperidine 9.560 10.320 -0.759
CH3CH2CH2CH3 Butane 7.261 8.020 -0.759
F2SO Thionyl Fluoride 3.169 3.927 -0.758
CH2F2 Methane, difluoro- 2.012 2.761 -0.749
CH2F2 Methane, difluoro- 2.012 2.761 -0.748
CH3CH2CHO Propanal 5.602 6.350 -0.748
CH3CH2CHO Propanal 5.602 6.350 -0.747
CH3OCHO methyl formate 4.306 5.050 -0.744
P4 Phosphorus tetramer 12.851 13.589 -0.738
CH3COOCH3 methyl acetate 6.073 6.811 -0.737
CH3CF3 Ethane, 1,1,1-trifluoro- 3.664 4.400 -0.736
C6H14 Hexane 10.894 11.630 -0.735
SiF4 Silicon tetrafluoride 2.584 3.319 -0.735
HCOOC2H5 Ethyl formate 6.151 6.880 -0.730
C4H10O 1-Butanol 7.843 8.570 -0.727
C8H18 Octane 14.519 15.239 -0.720
NH3 Ammonia 1.385 2.103 -0.718
NH3 Ammonia 1.385 2.103 -0.718
NH3 Ammonia 1.385 2.103 -0.718
CH3CONH2 Acetamide 4.963 5.670 -0.706
C3H7OC3H7 di-n-propyl ether 11.520 12.219 -0.700
PH3 Phosphine 3.537 4.237 -0.700
PH3 Phosphine 3.537 4.237 -0.700
C4H10O 2-Butanol, (.+/-.)- 7.870 8.570 -0.699
PH3 Phosphine 3.538 4.237 -0.699
CH3CH2CH2CH3 Butane 7.323 8.020 -0.697
CH3CH2CH2CH3 Butane 7.323 8.020 -0.696
CH2CCH2 allene 5.000 5.690 -0.690
CH2CCH2 allene 5.000 5.690 -0.690
CH3CHCHCH3 2-Butene, (E)- 7.191 7.880 -0.689
C4H8O2 Ethyl acetate 7.934 8.620 -0.686
C5H11N Piperidine 9.635 10.320 -0.684
C3H5Cl 1-Propene, 3-chloro- 6.716 7.400 -0.684
CH3OH Methyl alcohol 2.527 3.210 -0.683
CH3OH Methyl alcohol 2.528 3.210 -0.682
CH3OH Methyl alcohol 2.528 3.210 -0.682
SeF6 Selenium hexafluoride 4.640 5.320 -0.680
HCN Hydrogen cyanide 1.918 2.593 -0.675
HCN Hydrogen cyanide 1.918 2.593 -0.675
HCN Hydrogen cyanide 1.918 2.593 -0.675
HCOOH Formic acid 2.645 3.319 -0.675
HCOOH Formic acid 2.645 3.319 -0.675
HCOOH Formic acid 2.645 3.319 -0.675
H2O Water 0.829 1.501 -0.672
H2O Water 0.829 1.501 -0.672
C7H16 heptane 12.699 13.371 -0.671
H2CO Formaldehyde 2.099 2.770 -0.671
H2CO Formaldehyde 2.099 2.770 -0.670
H2CO Formaldehyde 2.099 2.770 -0.670
CH3CH(CH3)CH3 Isobutane 7.340 8.009 -0.669
CH3CH(CH3)CH3 Isobutane 7.340 8.009 -0.669
C4H10O Ethoxy ethane 8.070 8.730 -0.660
C4H10O Ethoxy ethane 8.070 8.730 -0.660
C3H6O3 1,3,5-Trioxane 6.368 7.020 -0.652
C3H6O3 1,3,5-Trioxane 6.368 7.020 -0.652
GeF4 Germanium tetrafluoride 3.402 4.050 -0.648
GeF4 Germanium tetrafluoride 3.404 4.050 -0.645
C4H5N (E)-2-Butenenitrile 7.559 8.201 -0.642
CH3NH2 methyl amine 3.116 3.754 -0.637
CH3NH2 methyl amine 3.117 3.754 -0.637
CH3NH2 methyl amine 3.117 3.754 -0.637
CH3COCH3 Acetone 5.640 6.270 -0.629
CH3COCH3 Acetone 5.641 6.270 -0.629
PF5 Phosphorus pentafluoride 3.032 3.650 -0.618
PF5 Phosphorus pentafluoride 3.032 3.650 -0.618
HCOOH Formic acid 2.702 3.319 -0.617
C3H7ONO Propyl nitrite 7.887 8.500 -0.613
C3H7OH 1-Propanol 6.058 6.670 -0.611
C3F6 hexafluoropropene 5.239 5.838 -0.600
C3H7OH 1-Propanol 6.071 6.670 -0.598
C4H8O2 1,4-Dioxane 7.838 8.430 -0.592
C5H9N Propanenitrile, 2,2-dimethyl- 8.999 9.591 -0.591
O2 Oxygen diatomic 0.972 1.562 -0.590
O2 Oxygen diatomic 0.972 1.562 -0.590
O2 Oxygen diatomic 0.972 1.562 -0.590
BF3 Borane, trifluoro- 1.833 2.420 -0.586
C3H7OC3H7 di-n-propyl ether 11.635 12.219 -0.584
CO2 Carbon dioxide 1.931 2.507 -0.576
CO2 Carbon dioxide 1.931 2.507 -0.576
CO2 Carbon dioxide 1.931 2.507 -0.576
NO Nitric oxide 1.125 1.698 -0.573
NO Nitric oxide 1.125 1.698 -0.573
NO Nitric oxide 1.125 1.698 -0.573
C2H5SC2H5 Diethyl sulfide 9.981 10.549 -0.568
CH3CN Acetonitrile 3.715 4.280 -0.564
CH3CN Acetonitrile 3.715 4.280 -0.564
C3H7ONO Propyl nitrite 7.962 8.500 -0.538
CH3F Methyl fluoride 2.004 2.540 -0.536
CH3F Methyl fluoride 2.004 2.540 -0.536
CH3F Methyl fluoride 2.005 2.540 -0.535
C2H6 Ethane 3.706 4.226 -0.521
C6H5CN phenyl cyanide 11.461 11.981 -0.519
CH3CHOHCH3 Isopropyl alcohol 6.155 6.670 -0.515
F2 Fluorine diatomic 0.655 1.160 -0.505
F2 Fluorine diatomic 0.655 1.160 -0.505
CH3NHCH3 Dimethylamine 4.972 5.447 -0.475
C10H16 adamantane 15.458 15.930 -0.472
FCN Cyanogen fluoride 2.094 2.550 -0.456
C2H6 Ethane 3.782 4.226 -0.444
C2H6 Ethane 3.782 4.226 -0.444
C2H6 Ethane 3.782 4.226 -0.444
CH4 Methane 2.024 2.448 -0.424
CH4 Methane 2.025 2.448 -0.423
CH4 Methane 2.025 2.448 -0.423
HF Hydrogen fluoride 0.379 0.800 -0.421
HF Hydrogen fluoride 0.379 0.800 -0.421
CO Carbon monoxide 1.542 1.953 -0.411
CO Carbon monoxide 1.542 1.953 -0.411
N2 Nitrogen diatomic 1.303 1.710 -0.407
N2 Nitrogen diatomic 1.303 1.710 -0.407
N2 Nitrogen diatomic 1.303 1.710 -0.407
N2 Nitrogen diatomic 1.303 1.710 -0.407
C2H5F fluoroethane 3.774 4.164 -0.390
B2H6 Diborane 4.752 5.115 -0.363
B2H6 Diborane 4.752 5.115 -0.363
B2H6 Diborane 4.752 5.115 -0.363
C3H8 Propane 5.559 5.921 -0.363
C3H8 Propane 5.559 5.921 -0.363
C3H8 Propane 5.559 5.921 -0.363
C3H2N2 Malononitrile 5.454 5.790 -0.336
CH3CHO Acetaldehyde 3.954 4.278 -0.324
CH3CHO Acetaldehyde 3.955 4.278 -0.323
N(CH3)3 Trimethylamine 6.855 7.076 -0.221
CO Carbon monoxide 1.742 1.953 -0.211
C6F6 hexafluorobenzene 9.391 9.580 -0.189
GeH4 Germane 4.661 4.770 -0.110
GeH4 Germane 4.663 4.770 -0.107
C12H10 biphenyl 19.574 19.640 -0.067
C5H8 Spiropentane 8.063 8.049 0.014
C5H12 Butane, 2-methyl- 9.049 8.770 0.279
C24H12 Coronene 42.887 42.499 0.387
B3N3H6 borazine 8.556 8.000 0.555
C10H8 Azulene 17.406 15.520 1.886
CaO Calcium monoxide 7.447 2.841 4.606
CaO Calcium monoxide 7.447 2.841 4.606
MgO magnesium oxide 7.017 1.750 5.267