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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B3LYP/3-21G*

species name calculated experimental difference
C4H8O2 Butanoic acid 6.555    
C60 Buckminsterfullerene 64.897 79.000 -14.103
NaLi lithium sodium 32.845 39.999 -7.155
NaLi lithium sodium 32.845 39.999 -7.155
C16H10 Pyrene 23.657 29.720 -6.063
C24H12 Coronene 37.091 42.499 -5.409
C14H10 Anthracene 21.374 26.700 -5.326
CH3CHClCH2CH3 Butane, 2-chloro- 7.459 12.499 -5.040
ClF3 Chlorine trifluoride 2.584 7.483 -4.900
SiH3Cl chlorosilane 4.276 9.113 -4.837
SiH3Cl chlorosilane 4.277 9.113 -4.836
C6H5Br bromobenzene 9.974 14.700 -4.726
ClF3 Chlorine trifluoride 3.030 7.483 -4.453
PBr3 Phosphorus tribromide 10.182 14.380 -4.197
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.694 17.886 -4.192
CH2ClCH2CH3 Propane, 1-chloro- 5.905 10.000 -4.095
CH2ClCH2CH3 Propane, 1-chloro- 5.986 10.000 -4.014
TiCl4 Titanium tetrachloride 11.049 15.001 -3.952
(CH3)3CC(CH3)3 tetramethylbutane 11.789 15.610 -3.820
C10H8 naphthalene 13.595 17.400 -3.805
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.533 11.301 -3.768
CHBr3 bromoform 8.149 11.840 -3.691
C10H22 Decane 15.458 19.100 -3.642
C9H20 Nonane 13.891 17.370 -3.479
C5H12O 1-Pentanol 8.182 11.581 -3.399
CSe2 Carbon diselenide 7.916 11.269 -3.354
C6H5CHCH2 Styrene 11.105 14.409 -3.304
SiCl4 Silane, tetrachloro- 7.970 11.269 -3.300
PCl3 Phosphorus trichloride 7.351 10.634 -3.283
CH2CHCHCH2 1,3-Butadiene 5.605 8.881 -3.275
C6H5CHO benzaldehyde 9.533 12.800 -3.267
C6H5OCH3 Anisole 9.887 13.100 -3.212
C12H10 biphenyl 16.439 19.640 -3.202
C6H15N triethylamine 10.249 13.380 -3.130
GeCl4 Germanium Tetrachloride 9.364 12.490 -3.127
AsCl3 Arsenous trichloride 8.275 11.370 -3.095
CH2ClCHCl2 1,1,2-trichloroethane 7.230 10.260 -3.030
BBr3 Boron tribromide 8.325 11.351 -3.026
CCl3CHO trichloroacetaldehyde 7.517 10.500 -2.983
C8H18 Octane 12.330 15.239 -2.910
C5H11Cl Pentane, 1-chloro- 9.101 12.000 -2.899
C6H4Cl2 1,3-dichlorobenzene 10.831 13.729 -2.899
BCl3 Borane, trichloro- 5.806 8.700 -2.894
BCl3 Borane, trichloro- 5.806 8.700 -2.893
CH2Br2 dibromomethane 5.793 8.680 -2.888
CH2Br2 dibromomethane 5.793 8.680 -2.888
CH2CHCHCH2 1,3-Butadiene 6.034 8.881 -2.847
CH3CHBrCH3 i-propyl bromide 6.755 9.600 -2.845
CS2 Carbon disulfide 5.913 8.749 -2.835
CS2 Carbon disulfide 5.913 8.749 -2.835
C6H5OH phenol 8.084 10.909 -2.826
CH3CCl3 Ethane, 1,1,1-trichloro- 7.331 10.120 -2.789
Cl2CS Thiophosgene 6.790 9.573 -2.783
C6H5Cl chlorobenzene 9.081 11.861 -2.780
C6H5F Fluorobenzene 7.444 10.200 -2.756
C6H4O2 parabenzoquinone 8.494 11.229 -2.736
CCl4 Carbon tetrachloride 7.286 10.002 -2.717
CCl4 Carbon tetrachloride 7.288 10.002 -2.715
As4 Arsenic tetramer 14.579 17.293 -2.714
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.701 8.401 -2.700
C2H3Br vinyl bromide 4.891 7.590 -2.699
C6H5CH3 toluene 9.169 11.861 -2.691
C5H12 Propane, 2,2-dimethyl- 7.553 10.240 -2.686
HCCCl Chloroacetylene 3.384 6.070 -2.686
C6H12 hex-1-ene 8.993 11.650 -2.658
C5H5N Pyridine 6.840 9.493 -2.654
C10H16 adamantane 13.314 15.930 -2.616
CHClCCl2 Trichloroethylene 7.150 9.751 -2.601
C7H16 heptane 10.774 13.371 -2.596
C6H10 1-Hexyne 8.309 10.900 -2.592
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.479 8.030 -2.551
C2H6O2S Dimethyl sulfone 5.859 8.401 -2.542
C2H6O2S Dimethyl sulfone 5.859 8.401 -2.542
C6H6 Benzene 7.427 9.959 -2.533
C6H6 Benzene 7.427 9.959 -2.533
C6H12 Cyclohexane 8.511 11.000 -2.489
C4H5N Pyrrole 5.468 7.940 -2.472
C4H5N Pyrrole 5.468 7.940 -2.472
CH2Cl2 Methylene chloride 4.212 6.659 -2.447
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.703 8.150 -2.447
CH2Cl2 Methylene chloride 4.213 6.659 -2.446
C3H7OC3H7 di-n-propyl ether 9.774 12.219 -2.445
CFCl3 Trichloromonofluoromethane 5.808 8.249 -2.441
C6H10O cyclohexanone 8.621 11.061 -2.440
C3F8 perfluoropropane 4.100 6.525 -2.424
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.468 9.879 -2.412
CHCl3 Chloroform 5.720 8.129 -2.410
CHCl3 Chloroform 5.720 8.129 -2.409
C6H14 Hexane 9.229 11.630 -2.400
C6H5CN phenyl cyanide 9.594 11.981 -2.387
C5H10O 3-Pentanone 7.547 9.930 -2.383
C6H12 Cyclohexane 8.621 11.000 -2.379
C5H10 2-Pentene, (E)- 7.481 9.839 -2.359
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.650 8.000 -2.351
Si2H6 disilane 7.059 9.410 -2.350
Si2H6 disilane 7.059 9.410 -2.350
CH3CHCl2 Ethane, 1,1-dichloro- 5.828 8.161 -2.333
C5H10O 2-Pentanone 7.601 9.930 -2.329
C2H3Cl Ethene, chloro- 4.082 6.410 -2.328
CH2CHCH2CH2CH3 1-pentene 7.328 9.650 -2.322
C3H7OC3H7 di-n-propyl ether 9.901 12.219 -2.318
C5H12O Propane, 1-ethoxy- 8.362 10.680 -2.318
CHFCl2 fluorodichloromethane 4.317 6.611 -2.293
C2H8N2 Ethylenediamine 4.909 7.200 -2.292
CH3CH2CH2Br n-propyl bromide 6.780 9.070 -2.290
C3H4N2 1H-Pyrazole 4.947 7.230 -2.283
Br2 Bromine diatomic 4.151 6.431 -2.280
Br2 Bromine diatomic 4.151 6.431 -2.280
CH2CCl2 Ethene, 1,1-dichloro- 5.551 7.830 -2.280
N2O4 Dinitrogen tetroxide 4.226 6.495 -2.269
CH3CH2CH2CN Butanenitrile 6.132 8.400 -2.268
N2O4 Dinitrogen tetroxide 4.228 6.495 -2.266
C4H4O Furan 4.964 7.230 -2.266
C4H4O Furan 4.964 7.230 -2.266
CH3SCH3 Dimethyl sulfide 5.289 7.550 -2.261
CH3SCH3 Dimethyl sulfide 5.289 7.550 -2.261
P4 Phosphorus tetramer 11.330 13.589 -2.259
C5H11N Piperidine 8.076 10.320 -2.243
CHCCH2CH3 1-Butyne 5.182 7.410 -2.228
CH2CHCH2CH2CH3 1-pentene 7.434 9.650 -2.215
CCl2O Phosgene 4.578 6.790 -2.212
C5H12 Pentane 7.694 9.879 -2.185
CH3CH(NH2)CH3 2-Propanamine 5.589 7.769 -2.180
BrCN Cyanogen bromide 3.650 5.824 -2.174
BrCN Cyanogen bromide 3.650 5.824 -2.174
C5H11N Piperidine 8.147 10.320 -2.172
C5H8O Cyclopentanone 7.081 9.250 -2.169
CH3CH2SH ethanethiol 5.211 7.380 -2.168
CH3CH2SH ethanethiol 5.211 7.380 -2.168
C4H4S Thiophene 6.842 9.010 -2.168
C4H6O2 2,3-Butanedione 6.033 8.201 -2.167
C3H4N2 1H-Imidazole 4.931 7.090 -2.159
CH3CH2Cl Ethyl chloride 4.432 6.590 -2.158
C3H4N2 1H-Imidazole 4.933 7.090 -2.157
CH3CH2SH ethanethiol 5.239 7.380 -2.140
CHOCHCHCH3 2-Butenal 6.360 8.500 -2.140
NH2CH2CH2CH3 1-Propanamine 5.561 7.700 -2.139
C3H8O2 Methane, dimethoxy- 5.572 7.700 -2.128
C2H4S Thiirane 4.790 6.910 -2.120
C2H4S Thiirane 4.790 6.910 -2.120
CH3SOCH3 Dimethyl sulfoxide 5.854 7.969 -2.115
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.888 8.000 -2.112
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.391 6.499 -2.108
CF3Br Bromotrifluoromethane 3.544 5.650 -2.106
CF3Br Bromotrifluoromethane 3.544 5.650 -2.106
CH3COCH2CH3 2-Butanone 6.085 8.190 -2.105
C4H2 Diacetylene 4.712 6.811 -2.099
C4H2 Diacetylene 4.712 6.811 -2.099
CH3I methyl iodide 5.230 7.325 -2.094
CH3I methyl iodide 5.230 7.325 -2.094
C4H10O Methyl propyl ether 6.767 8.860 -2.093
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.408 6.499 -2.092
C2H5Br Ethyl bromide 5.196 7.280 -2.084
C2H5Br Ethyl bromide 5.196 7.280 -2.084
BeH2 beryllium dihydride 2.259 4.340 -2.081
BeH2 beryllium dihydride 2.259 4.340 -2.081
CF2Cl2 difluorodichloromethane 4.290 6.370 -2.080
CF2Cl2 difluorodichloromethane 4.290 6.370 -2.080
C5H10 Cyclopentane 7.090 9.170 -2.079
C5H10 Cyclopentane 7.090 9.170 -2.079
C3H7NO dimethylformamide 5.737 7.809 -2.072
C3H7NO dimethylformamide 5.737 7.809 -2.072
C5H9N Propanenitrile, 2,2-dimethyl- 7.528 9.591 -2.063
CHOCH2CH2CH3 Butanal 6.126 8.180 -2.054
C2H5SC2H5 Diethyl sulfide 8.520 10.549 -2.029
CH3Br methyl bromide 3.584 5.610 -2.026
CH3Br methyl bromide 3.584 5.610 -2.026
CH2CHCHO Acrolein 4.356 6.379 -2.024
CH2C(CH3)CH3 1-Propene, 2-methyl- 5.877 7.880 -2.003
CH3CCCH3 2-Butyne 5.479 7.480 -2.001
C4H10O 2-Butanol, (.+/-.)- 6.571 8.570 -1.998
HI Hydrogen iodide 3.456 5.453 -1.997
HI Hydrogen iodide 3.456 5.453 -1.997
PF3 Phosphorus trifluoride 2.423 4.414 -1.992
CH2ClCH2OH 2-Chloroethanol 4.889 6.880 -1.991
Cl2 Chlorine diatomic 2.620 4.610 -1.990
Cl2 Chlorine diatomic 2.621 4.610 -1.989
SeF6 Selenium hexafluoride 3.341 5.320 -1.979
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.074 8.049 -1.975
P Phosphorus atom 1.658 3.630 -1.972
CH3CH2COOH Propanoic Acid 4.998 6.960 -1.962
CH2CHCH2CH3 1-Butene 5.879 7.830 -1.951
CH2CHCH2CH3 1-Butene 5.879 7.830 -1.951
C3H8O3 1,2,3-Propanetriol 5.912 7.860 -1.948
C4H4O2 2-Oxetanone, 4-methylene- 6.053 8.000 -1.947
N2 Nitrogen diatomic -0.231 1.710 -1.941
H2Se Hydrogen selenide 2.830 4.770 -1.940
H2Se Hydrogen selenide 2.830 4.770 -1.940
CH3CCH propyne 3.612 5.550 -1.938
CH3CCH propyne 3.612 5.550 -1.938
C4H8O2 Ethyl acetate 6.690 8.620 -1.930
SF6 Sulfur Hexafluoride 2.566 4.490 -1.924
SF6 Sulfur Hexafluoride 2.566 4.490 -1.924
C4H5N (E)-2-Butenenitrile 6.284 8.201 -1.917
C4H10O 1-Butanol 6.658 8.570 -1.912
C3H8O2 Methane, dimethoxy- 5.797 7.700 -1.903
C4H10O Ethoxy ethane 6.836 8.730 -1.894
C4H10O Ethoxy ethane 6.836 8.730 -1.894
CH3CH2CH2CH3 Butane 6.130 8.020 -1.890
CH2CHCHO Acrolein 4.499 6.379 -1.880
CH2CHCHO Acrolein 4.500 6.379 -1.880
CH3CH(CH3)CH3 Isobutane 6.131 8.009 -1.878
CH3CH(CH3)CH3 Isobutane 6.131 8.009 -1.878
C2F6 hexafluoroethane 2.796 4.668 -1.872
CH3CHCHCH3 2-Butene, (E)- 6.030 7.880 -1.850
CH3CH2CH2CH3 Butane 6.178 8.020 -1.842
CH3CH2CH2CH3 Butane 6.178 8.020 -1.841
CF3Cl Methane, chlorotrifluoro- 2.811 4.650 -1.839
CF3Cl Methane, chlorotrifluoro- 2.812 4.650 -1.838
C3H7ONO Propyl nitrite 6.681 8.500 -1.819
CH3CH2NH2 Ethylamine 4.095 5.870 -1.775
C4H8O2 1,4-Dioxane 6.669 8.430 -1.761
OCS Carbonyl sulfide 3.333 5.090 -1.757
OCS Carbonyl sulfide 3.334 5.090 -1.757
CF3CHF2 pentafluoroethane 2.868 4.623 -1.756
AsH3 Arsine 3.736 5.468 -1.732
AsH3 Arsine 3.736 5.468 -1.732
C6F6 hexafluorobenzene 7.855 9.580 -1.725
CH3CH2CHO Propanal 4.627 6.350 -1.723
CH2CO Ketene 2.677 4.400 -1.723
CH3CH2CHO Propanal 4.627 6.350 -1.722
CH2CO Ketene 2.677 4.400 -1.722
CH3CONH2 Acetamide 3.951 5.670 -1.718
CH3COOCH3 methyl acetate 5.095 6.811 -1.716
HCOOC2H5 Ethyl formate 5.172 6.880 -1.709
HBr hydrogen bromide 1.922 3.616 -1.694
HBr hydrogen bromide 1.922 3.616 -1.694
C3F6 hexafluoropropene 4.151 5.838 -1.687
CH2CHCH3 Propene 4.325 5.990 -1.664
CH2CHCH3 Propene 4.326 5.990 -1.664
C2N2 Cyanogen 3.358 5.015 -1.657
C2N2 Cyanogen 3.358 5.015 -1.657
C3H7ONO Propyl nitrite 6.844 8.500 -1.656
C2H5CN ethyl cyanide 4.588 6.240 -1.652
C2H6O2 1,2-Ethanediol 4.076 5.710 -1.634
CH3COCH3 Acetone 4.641 6.270 -1.629
CH3COCH3 Acetone 4.641 6.270 -1.629
CF3CH2F 1,1,1,2-tetrafluoroethane 2.923 4.549 -1.626
C3H6O3 1,3,5-Trioxane 5.394 7.020 -1.626
C3H6O3 1,3,5-Trioxane 5.394 7.020 -1.626
C3H5Cl 1-Propene, 3-chloro- 5.780 7.400 -1.620
C2H2 Acetylene 1.871 3.487 -1.616
C2H2 Acetylene 1.871 3.487 -1.616
H2S Hydrogen sulfide 2.024 3.631 -1.606
H2S Hydrogen sulfide 2.025 3.631 -1.606
H2S Hydrogen sulfide 2.025 3.631 -1.606
CH3COOH Acetic acid 3.547 5.149 -1.602
CH2FCl fluorochloromethane 2.921 4.509 -1.588
CH3CHOHCH3 Isopropyl alcohol 5.094 6.670 -1.575
SiH4 Silane 3.203 4.777 -1.574
SiH4 Silane 3.203 4.777 -1.574
SiH4 Silane 3.203 4.777 -1.574
CH3Cl Methyl chloride 2.843 4.416 -1.573
CH3Cl Methyl chloride 2.844 4.416 -1.572
CH3Cl Methyl chloride 2.844 4.416 -1.572
Xe Xenon atom 2.450 4.005 -1.555
C3H7OH 1-Propanol 5.127 6.670 -1.542
CHONH2 formamide 2.543 4.080 -1.536
CHONH2 formamide 2.543 4.080 -1.536
CHF2Cl difluorochloromethane 2.908 4.440 -1.532
C3H6 Cyclopropane 4.109 5.640 -1.531
C3H6 Cyclopropane 4.109 5.640 -1.531
CH2CCH2 allene 4.159 5.690 -1.531
CH2CCH2 allene 4.160 5.690 -1.530
Na Sodium atom 22.580 24.110 -1.530
CH3SH Methanethiol 3.657 5.186 -1.530
CH3SH Methanethiol 3.657 5.186 -1.529
CH3SH Methanethiol 3.657 5.186 -1.529
C3H7OH 1-Propanol 5.145 6.670 -1.525
Li Lithium atom 22.808 24.330 -1.522
Li Lithium atom 22.808 24.330 -1.522
N2H4 Hydrazine 1.949 3.460 -1.512
N2H4 Hydrazine 1.949 3.460 -1.512
C2H4 Ethylene 2.702 4.188 -1.485
C2H4 Ethylene 2.703 4.188 -1.485
C2H4 Ethylene 2.703 4.188 -1.485
CH3NO2 Methane, nitro- 3.322 4.800 -1.478
CH3NO2 Methane, nitro- 3.323 4.800 -1.477
CH3OCH3 Dimethyl ether 3.693 5.160 -1.466
CH3OCH3 Dimethyl ether 3.693 5.160 -1.466
CH3CF3 Ethane, 1,1,1-trifluoro- 2.934 4.400 -1.466
CH3OCHO methyl formate 3.590 5.050 -1.460
SO2 Sulfur dioxide 2.424 3.882 -1.458
SO2 Sulfur dioxide 2.424 3.882 -1.458
F2SO Thionyl Fluoride 2.475 3.927 -1.452
SO3 Sulfur trioxide 2.847 4.297 -1.450
SO3 Sulfur trioxide 2.847 4.297 -1.450
PF5 Phosphorus pentafluoride 2.206 3.650 -1.444
PF5 Phosphorus pentafluoride 2.206 3.650 -1.443
CH3CH2OH Ethanol 3.669 5.112 -1.443
CH3CH2OH Ethanol 3.670 5.112 -1.443
O3 Ozone 1.652 3.079 -1.427
O3 Ozone 1.652 3.079 -1.427
N(CH3)3 Trimethylamine 5.671 7.076 -1.405
Cl Chlorine atom 0.779 2.180 -1.401
Cl Chlorine atom 0.779 2.180 -1.401
GeF4 Germanium tetrafluoride 2.652 4.050 -1.398
GeF4 Germanium tetrafluoride 2.653 4.050 -1.397
SiF4 Silicon tetrafluoride 1.957 3.319 -1.363
CF4 Carbon tetrafluoride 1.471 2.824 -1.354
HCl Hydrogen chloride 1.191 2.515 -1.324
HCl Hydrogen chloride 1.191 2.515 -1.324
HCl Hydrogen chloride 1.191 2.515 -1.324
CH3NHCH3 Dimethylamine 4.144 5.447 -1.303
PH3 Phosphine 2.933 4.237 -1.303
PH3 Phosphine 2.934 4.237 -1.303
PH3 Phosphine 2.934 4.237 -1.303
C3H2N2 Malononitrile 4.494 5.790 -1.296
NO2 Nitrogen dioxide 1.620 2.910 -1.290
NO2 Nitrogen dioxide 1.620 2.910 -1.290
NO2 Nitrogen dioxide 1.620 2.910 -1.290
C2H4O Ethylene oxide 3.159 4.431 -1.271
C2H4O Ethylene oxide 3.160 4.431 -1.271
C5H8 Spiropentane 6.793 8.049 -1.257
N2O Nitrous oxide 1.749 2.998 -1.249
N2O Nitrous oxide 1.749 2.998 -1.249
N2O Nitrous oxide 1.749 2.998 -1.249
CHF3 Methane, trifluoro- 1.555 2.801 -1.246
CHF3 Methane, trifluoro- 1.555 2.801 -1.246
C3H8 Propane 4.678 5.921 -1.243
C3H8 Propane 4.678 5.921 -1.243
C3H8 Propane 4.678 5.921 -1.243
HCOOH Formic acid 2.092 3.319 -1.227
HCOOH Formic acid 2.093 3.319 -1.227
HCOOH Formic acid 2.093 3.319 -1.227
CH3CN Acetonitrile 3.075 4.280 -1.204
CH3CN Acetonitrile 3.075 4.280 -1.204
CH3NH2 methyl amine 2.568 3.754 -1.186
CH3NH2 methyl amine 2.568 3.754 -1.186
CH3NH2 methyl amine 2.568 3.754 -1.186
HCOOH Formic acid 2.142 3.319 -1.177
C5H12 Butane, 2-methyl- 7.604 8.770 -1.166
B2H6 Diborane 3.984 5.115 -1.132
B2H6 Diborane 3.984 5.115 -1.131
NH3 Ammonia 0.976 2.103 -1.127
NH3 Ammonia 0.976 2.103 -1.127
NH3 Ammonia 0.976 2.103 -1.127
CH2F2 Methane, difluoro- 1.637 2.761 -1.124
CH2F2 Methane, difluoro- 1.637 2.761 -1.124
NF3 Nitrogen trifluoride 1.700 2.810 -1.109
NF3 Nitrogen trifluoride 1.701 2.810 -1.109
C2H6 Ethane 3.137 4.226 -1.089
Ar Argon atom 0.579 1.664 -1.085
HCN Hydrogen cyanide 1.510 2.593 -1.084
HCN Hydrogen cyanide 1.511 2.593 -1.082
HCN Hydrogen cyanide 1.511 2.593 -1.082
H2CO Formaldehyde 1.699 2.770 -1.071
H2CO Formaldehyde 1.699 2.770 -1.071
H2CO Formaldehyde 1.699 2.770 -1.071
BF3 Borane, trifluoro- 1.353 2.420 -1.067
CH3CHO Acetaldehyde 3.213 4.278 -1.065
CH3CHO Acetaldehyde 3.213 4.278 -1.065
CH3OH Methyl alcohol 2.151 3.210 -1.059
CH3OH Methyl alcohol 2.151 3.210 -1.059
CH3OH Methyl alcohol 2.152 3.210 -1.058
C2H6 Ethane 3.199 4.226 -1.027
C2H6 Ethane 3.200 4.226 -1.027
C2H6 Ethane 3.200 4.226 -1.027
C2H5F fluoroethane 3.168 4.164 -0.996
CO2 Carbon dioxide 1.535 2.507 -0.972
CO2 Carbon dioxide 1.535 2.507 -0.972
CO2 Carbon dioxide 1.535 2.507 -0.972
B Boron atom 2.105 3.030 -0.925
B3N3H6 borazine 7.088 8.000 -0.913
FCN Cyanogen fluoride 1.663 2.550 -0.887
H2O Water 0.633 1.501 -0.868
H2O Water 0.633 1.501 -0.868
GeH4 Germane 3.902 4.770 -0.868
GeH4 Germane 3.905 4.770 -0.865
C Carbon atom 0.910 1.760 -0.850
C Carbon atom 0.910 1.760 -0.850
CH3F Methyl fluoride 1.694 2.540 -0.845
CH3F Methyl fluoride 1.694 2.540 -0.845
CH3F Methyl fluoride 1.695 2.540 -0.845
O2 Oxygen diatomic 0.721 1.562 -0.841
NO Nitric oxide 0.878 1.698 -0.820
NO Nitric oxide 0.878 1.698 -0.820
NO Nitric oxide 0.878 1.698 -0.820
O2 Oxygen diatomic 0.793 1.562 -0.769
O2 Oxygen diatomic 0.793 1.562 -0.769
O2 Oxygen diatomic 0.793 1.562 -0.769
N Nitrogen atom 0.341 1.100 -0.759
CH4 Methane 1.707 2.448 -0.741
CH4 Methane 1.707 2.448 -0.741
CH4 Methane 1.707 2.448 -0.741
CO Carbon monoxide 1.239 1.953 -0.714
CO Carbon monoxide 1.239 1.953 -0.714
N2 Nitrogen diatomic 1.018 1.710 -0.692
N2 Nitrogen diatomic 1.018 1.710 -0.692
N2 Nitrogen diatomic 1.018 1.710 -0.692
N2 Nitrogen diatomic 1.018 1.710 -0.692
F2 Fluorine diatomic 0.486 1.160 -0.674
F2 Fluorine diatomic 0.486 1.160 -0.674
N Nitrogen atom 0.449 1.100 -0.651
O Oxygen atom 0.181 0.802 -0.621
HF Hydrogen fluoride 0.262 0.800 -0.538
HF Hydrogen fluoride 0.262 0.800 -0.538
F Fluorine atom 0.068 0.557 -0.489
F Fluorine atom 0.068 0.557 -0.489
C10H8 Azulene 15.031 15.520 -0.489
CO Carbon monoxide 1.584 1.953 -0.369
Ne Neon atom 0.018 0.381 -0.363
Ne Neon atom 0.018 0.381 -0.363
Be Beryllium atom 5.834 5.600 0.234
Be Beryllium atom 5.834 5.600 0.234
MgO magnesium oxide 7.136 1.750 5.386
CaO Calcium monoxide 12.203 2.841 9.363
CaO Calcium monoxide 12.203 2.841 9.363