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

Comparison of polarizabilities for B1B95/6-31G*

species name calculated experimental difference
C4H8O2 Butanoic acid 7.008    
C60 Buckminsterfullerene 68.443 79.000 -10.557
NaLi lithium sodium 32.647 39.999 -7.352
NaLi lithium sodium 32.647 39.999 -7.352
Li Lithium atom 18.454 24.330 -5.876
Li Lithium atom 18.454 24.330 -5.876
C16H10 Pyrene 24.886 29.720 -4.834
CH3CHClCH2CH3 Butane, 2-chloro- 7.791 12.499 -4.708
SiH3Cl chlorosilane 4.438 9.113 -4.676
SiH3Cl chlorosilane 4.442 9.113 -4.672
ClF3 Chlorine trifluoride 2.961 7.483 -4.523
C14H10 Anthracene 22.660 26.700 -4.040
ClF3 Chlorine trifluoride 3.509 7.483 -3.974
C6H5Br bromobenzene 10.764 14.700 -3.936
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.027 17.886 -3.859
CH2ClCH2CH3 Propane, 1-chloro- 6.161 10.000 -3.839
C24H12 Coronene 38.709 42.499 -3.790
CH2ClCH2CH3 Propane, 1-chloro- 6.226 10.000 -3.774
TiCl4 Titanium tetrachloride 11.278 15.001 -3.723
PBr3 Phosphorus tribromide 10.891 14.380 -3.489
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.833 11.301 -3.468
(CH3)3CC(CH3)3 tetramethylbutane 12.430 15.610 -3.180
PCl3 Phosphorus trichloride 7.497 10.634 -3.137
CHBr3 bromoform 8.814 11.840 -3.026
GeCl4 Germanium Tetrachloride 9.470 12.490 -3.020
C5H12O 1-Pentanol 8.579 11.581 -3.002
CSe2 Carbon diselenide 8.275 11.269 -2.994
SiCl4 Silane, tetrachloro- 8.299 11.269 -2.971
AsCl3 Arsenous trichloride 8.445 11.370 -2.925
C10H22 Decane 16.175 19.100 -2.925
C10H8 naphthalene 14.535 17.400 -2.865
C10H8 naphthalene 14.535 17.400 -2.865
CH2CHCHCH2 1,3-Butadiene 6.024 8.881 -2.856
CH2ClCHCl2 1,1,2-trichloroethane 7.420 10.260 -2.841
C9H20 Nonane 14.542 17.370 -2.829
BCl3 Borane, trichloro- 5.928 8.700 -2.772
BCl3 Borane, trichloro- 5.928 8.700 -2.772
CCl3CHO trichloroacetaldehyde 7.743 10.500 -2.757
CCl4 Carbon tetrachloride 7.310 10.002 -2.693
CCl4 Carbon tetrachloride 7.317 10.002 -2.686
CH3CCl3 Ethane, 1,1,1-trichloro- 7.476 10.120 -2.644
C6H15N triethylamine 10.742 13.380 -2.638
As4 Arsenic tetramer 14.656 17.293 -2.637
Cl2CS Thiophosgene 6.936 9.573 -2.636
CS2 Carbon disulfide 6.189 8.749 -2.560
CS2 Carbon disulfide 6.190 8.749 -2.559
C6H5OCH3 Anisole 10.541 13.100 -2.559
C6H5CHCH2 Styrene 11.862 14.409 -2.547
C5H11Cl Pentane, 1-chloro- 9.453 12.000 -2.547
C6H5CHO benzaldehyde 10.288 12.800 -2.512
C6H5CHO benzaldehyde 10.340 12.800 -2.461
CH2CHCHCH2 1,3-Butadiene 6.470 8.881 -2.410
CH3CHBrCH3 i-propyl bromide 7.219 9.600 -2.381
CH2Br2 dibromomethane 6.300 8.680 -2.380
CH2Br2 dibromomethane 6.300 8.680 -2.380
BBr3 Boron tribromide 8.971 11.351 -2.380
HCCCl Chloroacetylene 3.697 6.070 -2.372
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.043 8.401 -2.358
CH2Cl2 Methylene chloride 4.306 6.659 -2.353
CH2Cl2 Methylene chloride 4.308 6.659 -2.352
CHCl3 Chloroform 5.783 8.129 -2.346
CHCl3 Chloroform 5.785 8.129 -2.345
CHClCCl2 Trichloroethylene 7.415 9.751 -2.336
C6H4Cl2 1,3-dichlorobenzene 11.421 13.729 -2.309
CFCl3 Trichloromonofluoromethane 5.945 8.249 -2.305
C2H3Br vinyl bromide 5.312 7.590 -2.278
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.755 8.030 -2.275
C8H18 Octane 12.973 15.239 -2.266
C5H12 Propane, 2,2-dimethyl- 7.987 10.240 -2.253
C6H5OH phenol 8.693 10.909 -2.217
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.947 8.150 -2.203
C6H5Cl chlorobenzene 9.667 11.861 -2.194
CH3CHCl2 Ethane, 1,1-dichloro- 5.996 8.161 -2.165
C6H12 hex-1-ene 9.492 11.650 -2.158
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.846 8.000 -2.154
C6H5NH2 aniline 9.436 11.581 -2.144
C6H5F Fluorobenzene 8.084 10.200 -2.116
Si2H6 disilane 7.305 9.410 -2.104
Si2H6 disilane 7.305 9.410 -2.104
C5H5N Pyridine 7.410 9.493 -2.084
C2H3Cl Ethene, chloro- 4.332 6.410 -2.079
C7H16 heptane 11.298 13.371 -2.073
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.810 9.879 -2.069
C6H12 Cyclohexane 8.943 11.000 -2.057
C6H10 1-Hexyne 8.844 10.900 -2.057
BeH2 beryllium dihydride 2.290 4.340 -2.051
BeH2 beryllium dihydride 2.290 4.340 -2.051
C6H5CH3 toluene 9.820 11.861 -2.041
C2H6O2S Dimethyl sulfone 6.362 8.401 -2.039
C2H6O2S Dimethyl sulfone 6.362 8.401 -2.039
CCl2O Phosgene 4.754 6.790 -2.036
CH2CCl2 Ethene, 1,1-dichloro- 5.799 7.830 -2.031
C10H16 adamantane 13.905 15.930 -2.025
C3H7OC3H7 di-n-propyl ether 10.199 12.219 -2.021
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.018 8.000 -1.982
CH3CH2Cl Ethyl chloride 4.612 6.590 -1.978
CH3SCH3 Dimethyl sulfide 5.574 7.550 -1.976
CH3SCH3 Dimethyl sulfide 5.576 7.550 -1.974
C5H12O Propane, 1-ethoxy- 8.707 10.680 -1.973
C6H4O2 parabenzoquinone 9.259 11.229 -1.971
C6H10O cyclohexanone 9.098 11.061 -1.963
C6H6 Benzene 8.002 9.959 -1.957
C6H6 Benzene 8.004 9.959 -1.955
C4H5N Pyrrole 5.987 7.940 -1.953
C4H5N Pyrrole 5.987 7.940 -1.953
C6H14 Hexane 9.689 11.630 -1.941
Cl2 Chlorine diatomic 2.670 4.610 -1.940
Cl2 Chlorine diatomic 2.670 4.610 -1.940
C6H12 Cyclohexane 9.068 11.000 -1.932
C3H7OC3H7 di-n-propyl ether 10.299 12.219 -1.921
C5H10 2-Pentene, (E)- 7.931 9.839 -1.908
C2H4S Thiirane 5.020 6.910 -1.889
C2H4S Thiirane 5.020 6.910 -1.889
C6H5NO2 Nitrobenzene 10.370 12.259 -1.889
P4 Phosphorus tetramer 11.702 13.589 -1.886
C5H10O 3-Pentanone 8.044 9.930 -1.886
CH3CH2SH ethanethiol 5.495 7.380 -1.885
CH3CH2SH ethanethiol 5.495 7.380 -1.885
CH3CH2SH ethanethiol 5.495 7.380 -1.885
CH2CHCH2CH2CH3 1-pentene 7.775 9.650 -1.875
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.630 6.499 -1.869
C2H8N2 Ethylenediamine 5.350 7.200 -1.850
CH3CH2SH ethanethiol 5.530 7.380 -1.849
CH3CH2CH2Br n-propyl bromide 7.230 9.070 -1.840
C5H10O 2-Pentanone 8.091 9.930 -1.839
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.663 6.499 -1.837
CH3CH(NH2)CH3 2-Propanamine 5.939 7.769 -1.830
N2O4 Dinitrogen tetroxide 4.665 6.495 -1.830
CH3CH2CH2CN Butanenitrile 6.573 8.400 -1.827
CHCCH2CH3 1-Butyne 5.590 7.410 -1.820
C3H8O2 Methane, dimethoxy- 5.885 7.700 -1.815
CF2Cl2 difluorodichloromethane 4.556 6.370 -1.815
CF2Cl2 difluorodichloromethane 4.556 6.370 -1.814
P Phosphorus atom 1.820 3.630 -1.810
C3H4N2 1H-Pyrazole 5.429 7.230 -1.801
CH2ClCH2OH 2-Chloroethanol 5.082 6.880 -1.798
C4H4O Furan 5.434 7.230 -1.796
C4H4O Furan 5.435 7.230 -1.795
C5H12 Pentane 8.089 9.879 -1.791
C4H10O Methyl propyl ether 7.070 8.860 -1.790
C5H11N Piperidine 8.533 10.320 -1.787
CH3SOCH3 Dimethyl sulfoxide 6.196 7.969 -1.773
C5H11N Piperidine 8.547 10.320 -1.773
NH2CH2CH2CH3 1-Propanamine 5.930 7.700 -1.770
NH2CH2CH2CH3 1-Propanamine 5.930 7.700 -1.770
C5H8O Cyclopentanone 7.497 9.250 -1.753
Br2 Bromine diatomic 4.678 6.431 -1.753
Br2 Bromine diatomic 4.678 6.431 -1.753
C5H10 Cyclopentane 7.424 9.170 -1.746
C5H10 Cyclopentane 7.424 9.170 -1.746
BrCN Cyanogen bromide 4.086 5.824 -1.738
BrCN Cyanogen bromide 4.086 5.824 -1.738
CH3Br methyl bromide 3.908 5.610 -1.702
CH3Br methyl bromide 3.908 5.610 -1.702
H2Se Hydrogen selenide 3.074 4.770 -1.696
C2H5Br Ethyl bromide 5.585 7.280 -1.696
CH3COCH2CH3 2-Butanone 6.507 8.190 -1.683
C4H4S Thiophene 7.331 9.010 -1.679
C3H4N2 1H-Imidazole 5.426 7.090 -1.664
C3H4N2 1H-Imidazole 5.426 7.090 -1.664
C3H8O2 Methane, dimethoxy- 6.037 7.700 -1.662
CHOCHCHCH3 2-Butenal 6.855 8.500 -1.645
C4H6O2 2,3-Butanedione 6.564 8.201 -1.637
C4H10O 2-Butanol, (.+/-.)- 6.946 8.570 -1.623
C2H5SC2H5 Diethyl sulfide 8.930 10.549 -1.619
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.262 7.880 -1.619
CHOCH2CH2CH3 Butanal 6.562 8.180 -1.618
CH2CHCHO Acrolein 4.767 6.379 -1.612
C4H10O Ethoxy ethane 7.125 8.730 -1.605
C4H10O Ethoxy ethane 7.127 8.730 -1.603
C3H8O3 1,2,3-Propanetriol 6.268 7.860 -1.592
CH3CCH propyne 3.961 5.550 -1.589
CH3CCH propyne 3.961 5.550 -1.589
C4H10O 1-Butanol 6.990 8.570 -1.580
CH2CHCH2CH3 1-Butene 6.251 7.830 -1.579
CH3CCCH3 2-Butyne 5.905 7.480 -1.575
C3H7NO dimethylformamide 6.235 7.809 -1.574
C3H7NO dimethylformamide 6.235 7.809 -1.574
C4H4O2 2-Oxetanone, 4-methylene- 6.431 8.000 -1.569
CH3CH2COOH Propanoic Acid 5.391 6.960 -1.569
C4H2 Diacetylene 5.244 6.811 -1.567
C4H2 Diacetylene 5.244 6.811 -1.567
CH3CH2CH2CH3 Butane 6.456 8.020 -1.564
CH2CHCH2CH3 1-Butene 6.272 7.830 -1.558
C6H5CN phenyl cyanide 10.425 11.981 -1.555
C4H8O2 Ethyl acetate 7.071 8.620 -1.549
C5H9N Propanenitrile, 2,2-dimethyl- 8.057 9.591 -1.534
CH3CH(CH3)CH3 Isobutane 6.477 8.009 -1.533
CH3CH(CH3)CH3 Isobutane 6.477 8.009 -1.533
C3H7ONO Propyl nitrite 6.969 8.500 -1.531
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.521 8.049 -1.528
CH3CH2CH2CH3 Butane 6.507 8.020 -1.512
CH3CH2CH2CH3 Butane 6.508 8.020 -1.512
AsH3 Arsine 3.959 5.468 -1.509
AsH3 Arsine 3.966 5.468 -1.502
PF3 Phosphorus trifluoride 2.933 4.414 -1.482
H2S Hydrogen sulfide 2.153 3.631 -1.478
H2S Hydrogen sulfide 2.153 3.631 -1.478
CF3Br Bromotrifluoromethane 4.174 5.650 -1.476
CF3Br Bromotrifluoromethane 4.174 5.650 -1.476
H2S Hydrogen sulfide 2.155 3.631 -1.476
C4H8O2 1,4-Dioxane 6.958 8.430 -1.472
CH3CHCHCH3 2-Butene, (E)- 6.414 7.880 -1.466
CH3CH2NH2 Ethylamine 4.404 5.870 -1.466
CH3Cl Methyl chloride 2.954 4.416 -1.462
CH3Cl Methyl chloride 2.954 4.416 -1.462
CH2CHCHO Acrolein 4.919 6.379 -1.461
CH3Cl Methyl chloride 2.956 4.416 -1.460
SiH4 Silane 3.329 4.777 -1.448
C3F8 perfluoropropane 5.077 6.525 -1.447
SiH4 Silane 3.331 4.777 -1.447
SiH4 Silane 3.331 4.777 -1.447
OCS Carbonyl sulfide 3.644 5.090 -1.446
OCS Carbonyl sulfide 3.644 5.090 -1.446
C3H7ONO Propyl nitrite 7.060 8.500 -1.440
CF3Cl Methane, chlorotrifluoro- 3.213 4.650 -1.437
CF3Cl Methane, chlorotrifluoro- 3.213 4.650 -1.437
HBr hydrogen bromide 2.213 3.616 -1.403
HBr hydrogen bromide 2.213 3.616 -1.403
C2H6O2 1,2-Ethanediol 4.312 5.710 -1.398
C4H5N (E)-2-Butenenitrile 6.811 8.201 -1.389
CH2CO Ketene 3.016 4.400 -1.384
CH2CO Ketene 3.016 4.400 -1.383
CH3COOCH3 methyl acetate 5.445 6.811 -1.365
HCOOC2H5 Ethyl formate 5.520 6.880 -1.360
CH2CHCH3 Propene 4.630 5.990 -1.359
CH2CHCH3 Propene 4.631 5.990 -1.359
CH3CH2CHO Propanal 4.992 6.350 -1.358
CH3CH2CHO Propanal 4.992 6.350 -1.358
Cl Chlorine atom 0.833 2.180 -1.347
Cl Chlorine atom 0.833 2.180 -1.347
Cl Chlorine atom 0.833 2.180 -1.347
C2H2 Acetylene 2.152 3.487 -1.335
C2H2 Acetylene 2.152 3.487 -1.335
CH3SH Methanethiol 3.866 5.186 -1.321
CH3SH Methanethiol 3.866 5.186 -1.321
CH3SH Methanethiol 3.868 5.186 -1.318
SeF6 Selenium hexafluoride 4.002 5.320 -1.318
C3H6O3 1,3,5-Trioxane 5.724 7.020 -1.296
C3H6O3 1,3,5-Trioxane 5.724 7.020 -1.296
CH3CONH2 Acetamide 4.374 5.670 -1.296
CH3COCH3 Acetone 4.989 6.270 -1.280
C2H5CN ethyl cyanide 4.961 6.240 -1.279
C3H6 Cyclopropane 4.363 5.640 -1.277
C3H6 Cyclopropane 4.364 5.640 -1.276
CH3COOH Acetic acid 3.879 5.149 -1.270
CH3OCH3 Dimethyl ether 3.894 5.160 -1.266
CH3OCH3 Dimethyl ether 3.895 5.160 -1.265
C3H7OH 1-Propanol 5.406 6.670 -1.263
HCl Hydrogen chloride 1.254 2.515 -1.261
HCl Hydrogen chloride 1.254 2.515 -1.261
HCl Hydrogen chloride 1.255 2.515 -1.260
CH3COCH3 Acetone 5.012 6.270 -1.258
C2H4 Ethylene 2.936 4.188 -1.252
C2H4 Ethylene 2.936 4.188 -1.252
C2H4 Ethylene 2.936 4.188 -1.252
N2H4 Hydrazine 2.210 3.460 -1.250
N2H4 Hydrazine 2.210 3.460 -1.250
CH3CHOHCH3 Isopropyl alcohol 5.421 6.670 -1.249
CH3CH2OH Ethanol 3.878 5.112 -1.234
CH3CH2OH Ethanol 3.879 5.112 -1.234
C3H7OH 1-Propanol 5.440 6.670 -1.230
PH3 Phosphine 3.020 4.237 -1.216
PH3 Phosphine 3.020 4.237 -1.216
PH3 Phosphine 3.026 4.237 -1.211
CH2CCH2 allene 4.491 5.690 -1.199
CH2CCH2 allene 4.492 5.690 -1.198
C2N2 Cyanogen 3.828 5.015 -1.187
C2N2 Cyanogen 3.828 5.015 -1.187
CHONH2 formamide 2.904 4.080 -1.176
CHONH2 formamide 2.904 4.080 -1.176
CHONH2 formamide 2.904 4.080 -1.176
CHONH2 formamide 2.904 4.080 -1.176
C2F6 hexafluoroethane 3.509 4.668 -1.159
CH3OCHO methyl formate 3.897 5.050 -1.153
O3 Ozone 1.929 3.079 -1.150
O3 Ozone 1.929 3.079 -1.150
CF3CHF2 pentafluoroethane 3.475 4.623 -1.148
CH3NO2 Methane, nitro- 3.657 4.800 -1.142
CH3NO2 Methane, nitro- 3.672 4.800 -1.128
CF3CH2F 1,1,1,2-tetrafluoroethane 3.444 4.549 -1.106
B Boron atom 1.933 3.030 -1.097
B Boron atom 1.933 3.030 -1.097
C2H4O Ethylene oxide 3.350 4.431 -1.081
C2H4O Ethylene oxide 3.351 4.431 -1.080
N(CH3)3 Trimethylamine 6.006 7.076 -1.070
Ar Argon atom 0.607 1.664 -1.057
SO2 Sulfur dioxide 2.829 3.882 -1.054
SO2 Sulfur dioxide 2.830 3.882 -1.053
SF6 Sulfur Hexafluoride 3.447 4.490 -1.043
SF6 Sulfur Hexafluoride 3.447 4.490 -1.043
CH3NHCH3 Dimethylamine 4.413 5.447 -1.034
SO3 Sulfur trioxide 3.277 4.297 -1.020
SO3 Sulfur trioxide 3.279 4.297 -1.018
CH3CF3 Ethane, 1,1,1-trifluoro- 3.399 4.400 -1.001
C3H8 Propane 4.939 5.921 -0.982
B2H6 Diborane 4.134 5.115 -0.982
C3H8 Propane 4.941 5.921 -0.981
C3H8 Propane 4.941 5.921 -0.981
B2H6 Diborane 4.139 5.115 -0.977
B2H6 Diborane 4.139 5.115 -0.977
F2SO Thionyl Fluoride 2.966 3.927 -0.961
CH3NH2 methyl amine 2.796 3.754 -0.957
CH3NH2 methyl amine 2.797 3.754 -0.957
CH3NH2 methyl amine 2.797 3.754 -0.957
NO2 Nitrogen dioxide 1.966 2.910 -0.944
NO2 Nitrogen dioxide 1.966 2.910 -0.944
NO2 Nitrogen dioxide 1.966 2.910 -0.944
NO2 Nitrogen dioxide 1.967 2.910 -0.944
HCOOH Formic acid 2.384 3.319 -0.936
HCOOH Formic acid 2.384 3.319 -0.936
HCOOH Formic acid 2.384 3.319 -0.936
C3F6 hexafluoropropene 4.911 5.838 -0.927
GeF4 Germanium tetrafluoride 3.133 4.050 -0.917
C2H6 Ethane 3.317 4.226 -0.909
CH3OH Methyl alcohol 2.304 3.210 -0.906
CH3OH Methyl alcohol 2.304 3.210 -0.906
CH3OH Methyl alcohol 2.304 3.210 -0.906
NH3 Ammonia 1.209 2.103 -0.894
NH3 Ammonia 1.210 2.103 -0.892
NH3 Ammonia 1.210 2.103 -0.892
HCOOH Formic acid 2.427 3.319 -0.892
CH3CN Acetonitrile 3.389 4.280 -0.891
CH3CN Acetonitrile 3.390 4.280 -0.890
N2O Nitrous oxide 2.112 2.998 -0.885
N2O Nitrous oxide 2.112 2.998 -0.885
N2O Nitrous oxide 2.113 2.998 -0.885
GeF4 Germanium tetrafluoride 3.166 4.050 -0.884
NF3 Nitrogen trifluoride 1.937 2.810 -0.873
NF3 Nitrogen trifluoride 1.937 2.810 -0.872
SiF4 Silicon tetrafluoride 2.463 3.319 -0.857
HCN Hydrogen cyanide 1.740 2.593 -0.853
HCN Hydrogen cyanide 1.740 2.593 -0.853
HCN Hydrogen cyanide 1.740 2.593 -0.853
H2CO Formaldehyde 1.924 2.770 -0.846
H2CO Formaldehyde 1.924 2.770 -0.846
H2CO Formaldehyde 1.924 2.770 -0.846
C5H8 Spiropentane 7.205 8.049 -0.844
CHF3 Methane, trifluoro- 1.958 2.801 -0.842
CHF3 Methane, trifluoro- 1.959 2.801 -0.842
CF4 Carbon tetrafluoride 1.985 2.824 -0.840
C2H6 Ethane 3.387 4.226 -0.839
C2H6 Ethane 3.388 4.226 -0.838
C2H6 Ethane 3.388 4.226 -0.838
CH2F2 Methane, difluoro- 1.924 2.761 -0.837
CH2F2 Methane, difluoro- 1.924 2.761 -0.837
C6F6 hexafluorobenzene 8.763 9.580 -0.817
C Carbon atom 0.959 1.760 -0.801
C Carbon atom 0.959 1.760 -0.801
CH3CHO Acetaldehyde 3.497 4.278 -0.781
CH3CHO Acetaldehyde 3.498 4.278 -0.780
C3H2N2 Malononitrile 5.010 5.790 -0.780
C5H12 Butane, 2-methyl- 8.012 8.770 -0.757
BF3 Borane, trifluoro- 1.667 2.420 -0.753
H2O Water 0.755 1.501 -0.746
H2O Water 0.755 1.501 -0.746
PF5 Phosphorus pentafluoride 2.905 3.650 -0.745
PF5 Phosphorus pentafluoride 2.907 3.650 -0.742
C2H5F fluoroethane 3.424 4.164 -0.740
CO2 Carbon dioxide 1.835 2.507 -0.673
CO2 Carbon dioxide 1.835 2.507 -0.673
CO2 Carbon dioxide 1.835 2.507 -0.673
CH3F Methyl fluoride 1.884 2.540 -0.656
CH3F Methyl fluoride 1.884 2.540 -0.656
CH3F Methyl fluoride 1.884 2.540 -0.656
CH4 Methane 1.827 2.448 -0.621
CH4 Methane 1.828 2.448 -0.620
CH4 Methane 1.828 2.448 -0.620
FCN Cyanogen fluoride 1.945 2.550 -0.605
FCN Cyanogen fluoride 1.945 2.550 -0.605
N Nitrogen atom 0.496 1.100 -0.604
GeH4 Germane 4.167 4.770 -0.603
GeH4 Germane 4.167 4.770 -0.603
O2 Oxygen diatomic 0.961 1.562 -0.601
NO Nitric oxide 1.120 1.698 -0.578
NO Nitric oxide 1.120 1.698 -0.578
NO Nitric oxide 1.120 1.698 -0.578
CO Carbon monoxide 1.405 1.953 -0.548
CO Carbon monoxide 1.405 1.953 -0.548
O2 Oxygen diatomic 1.027 1.562 -0.535
O2 Oxygen diatomic 1.027 1.562 -0.535
O2 Oxygen diatomic 1.027 1.562 -0.535
B3N3H6 borazine 7.480 8.000 -0.520
N Nitrogen atom 0.581 1.100 -0.519
O Oxygen atom 0.350 0.802 -0.452
O Oxygen atom 0.350 0.802 -0.452
N2 Nitrogen diatomic 1.262 1.710 -0.448
N2 Nitrogen diatomic 1.262 1.710 -0.448
N2 Nitrogen diatomic 1.262 1.710 -0.448
N2 Nitrogen diatomic 1.262 1.710 -0.448
Be Beryllium atom 5.157 5.600 -0.443
Be Beryllium atom 5.157 5.600 -0.443
F2 Fluorine diatomic 0.776 1.160 -0.385
F2 Fluorine diatomic 0.776 1.160 -0.385
HF Hydrogen fluoride 0.416 0.800 -0.384
HF Hydrogen fluoride 0.416 0.800 -0.384
CO Carbon monoxide 1.579 1.953 -0.374
F Fluorine atom 0.248 0.557 -0.309
F Fluorine atom 0.248 0.557 -0.309
N2 Nitrogen diatomic 1.613 1.710 -0.097
C10H8 Azulene 15.892 15.520 0.372
MgO magnesium oxide 7.264 1.750 5.514
CaO Calcium monoxide 12.506 2.841 9.665
CaO Calcium monoxide 12.506 2.841 9.665