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

Comparison of polarizabilities for HF/6-31G

species name calculated experimental difference
C4H8O2 Butanoic acid 6.487    
C60 Buckminsterfullerene 63.187 79.000 -15.812
C24H12 Coronene 34.863 42.499 -7.636
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
NaLi lithium sodium 34.534 39.999 -5.465
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 12.644 17.886 -5.242
C6H5Br bromobenzene 9.465 14.700 -5.235
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
SiH3Cl chlorosilane 4.246 9.113 -4.868
SiH3Cl chlorosilane 4.246 9.113 -4.867
BBr3 Boron tribromide 6.532 11.351 -4.819
PBr3 Phosphorus tribromide 10.240 14.380 -4.140
CH2ClCH2CH3 Propane, 1-chloro- 5.897 10.000 -4.103
GeCl4 Germanium Tetrachloride 8.456 12.490 -4.034
ClF3 Chlorine trifluoride 3.455 7.483 -4.028
CH2ClCH2CH3 Propane, 1-chloro- 5.985 10.000 -4.015
CSe2 Carbon diselenide 7.257 11.269 -4.013
C10H8 naphthalene 13.478 17.400 -3.921
C10H8 naphthalene 13.478 17.400 -3.921
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.513 11.301 -3.787
CH2Br2 dibromomethane 4.909 8.680 -3.771
CH2Br2 dibromomethane 4.909 8.680 -3.771
(CH3)3CC(CH3)3 tetramethylbutane 11.862 15.610 -3.747
C10H22 Decane 15.387 19.100 -3.713
BCl3 Borane, trichloro- 5.035 8.700 -3.665
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
C6H5CHO benzaldehyde 9.519 12.800 -3.281
CH2ClCHCl2 1,1,2-trichloroethane 7.006 10.260 -3.254
C6H4Cl2 1,3-dichlorobenzene 10.502 13.729 -3.227
CH3CHBrCH3 i-propyl bromide 6.427 9.600 -3.173
SiCl4 Silane, tetrachloro- 8.128 11.269 -3.141
CCl4 Carbon tetrachloride 6.912 10.002 -3.090
CCl4 Carbon tetrachloride 6.912 10.002 -3.090
C2H3Br vinyl bromide 4.503 7.590 -3.087
Cl2CS Thiophosgene 6.501 9.573 -3.072
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
ClF3 Chlorine trifluoride 4.556 7.483 -2.927
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
HCCCl Chloroacetylene 3.251 6.070 -2.819
CFCl3 Trichloromonofluoromethane 5.461 8.249 -2.789
CS2 Carbon disulfide 5.999 8.749 -2.750
CS2 Carbon disulfide 5.999 8.749 -2.750
BrCN Cyanogen bromide 3.099 5.824 -2.724
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
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
Br2 Bromine diatomic 3.762 6.431 -2.670
CH3CH2CH2Br n-propyl bromide 6.425 9.070 -2.645
CF3Br Bromotrifluoromethane 3.029 5.650 -2.621
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 4.062 6.659 -2.598
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
C10H16 adamantane 13.384 15.930 -2.546
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
C2H5Br Ethyl bromide 4.845 7.280 -2.435
C2H5Br Ethyl bromide 4.845 7.280 -2.435
CH2CCl2 Ethene, 1,1-dichloro- 5.399 7.830 -2.431
C2H8N2 Ethylenediamine 4.787 7.200 -2.413
C3F8 perfluoropropane 4.114 6.525 -2.411
C6H10O cyclohexanone 8.652 11.061 -2.409
HBr hydrogen bromide 1.209 3.616 -2.407
HBr hydrogen bromide 1.209 3.616 -2.407
CH3Br methyl bromide 3.207 5.610 -2.403
CH3Br methyl bromide 3.207 5.610 -2.403
C6H6 Benzene 7.572 9.959 -2.388
C6H6 Benzene 7.572 9.959 -2.388
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.492 9.879 -2.387
C6H12 Cyclohexane 8.613 11.000 -2.387
H2Se Hydrogen selenide 2.391 4.770 -2.379
H2Se Hydrogen selenide 2.391 4.770 -2.379
BeH2 beryllium dihydride 1.979 4.340 -2.361
BeH2 beryllium dihydride 1.979 4.340 -2.361
C5H10O 3-Pentanone 7.572 9.930 -2.358
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
CF2Cl2 difluorodichloromethane 4.020 6.370 -2.350
C4H5N Pyrrole 5.604 7.940 -2.336
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
C2H3Cl Ethene, chloro- 4.105 6.410 -2.305
C6H12 Cyclohexane 8.706 11.000 -2.294
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
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
C4H10O Methyl propyl ether 6.684 8.860 -2.176
C3H4N2 1H-Pyrazole 5.060 7.230 -2.170
CH3CH2CH2CN Butanenitrile 6.232 8.400 -2.168
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
C4H4O Furan 5.078 7.230 -2.152
CHCCH2CH3 1-Butyne 5.265 7.410 -2.145
Si2H6 disilane 7.274 9.410 -2.136
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
N2O4 Dinitrogen tetroxide 4.417 6.495 -2.078
N2O4 Dinitrogen tetroxide 4.417 6.495 -2.078
CH3COCH2CH3 2-Butanone 6.122 8.190 -2.068
C3H4N2 1H-Imidazole 5.030 7.090 -2.060
C3H4N2 1H-Imidazole 5.030 7.090 -2.060
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
C4H10O Ethoxy ethane 6.731 8.730 -1.999
C5H10 Cyclopentane 7.185 9.170 -1.985
C5H10 Cyclopentane 7.185 9.170 -1.985
CF3Cl Methane, chlorotrifluoro- 2.674 4.650 -1.976
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
CH3SCH3 Dimethyl sulfide 5.583 7.550 -1.967
C6F6 hexafluorobenzene 7.621 9.580 -1.959
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
CH3CH2SH ethanethiol 5.443 7.380 -1.936
GeF4 Germanium tetrafluoride 2.122 4.050 -1.927
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
AsH3 Arsine 3.569 5.468 -1.899
AsH3 Arsine 3.569 5.468 -1.899
CH2CHCHO Acrolein 4.502 6.379 -1.878
SeF6 Selenium hexafluoride 3.449 5.320 -1.871
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.192 8.049 -1.857
C2F6 hexafluoroethane 2.813 4.668 -1.854
CH3CCH propyne 3.696 5.550 -1.854
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
C3H6O3 1,3,5-Trioxane 5.201 7.020 -1.819
HCOOC2H5 Ethyl formate 5.073 6.880 -1.807
CH3CH2NH2 Ethylamine 4.066 5.870 -1.804
C2H6O2 1,2-Ethanediol 3.912 5.710 -1.798
CF3CHF2 pentafluoroethane 2.827 4.623 -1.796
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
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
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
Li Lithium atom 22.576 24.330 -1.754
CH3CH2CH2CH3 Butane 6.266 8.020 -1.754
CH3CH2CH2CH3 Butane 6.267 8.020 -1.753
CH3CONH2 Acetamide 3.938 5.670 -1.731
CH3SOCH3 Dimethyl sulfoxide 6.246 7.969 -1.724
CH2FCl fluorochloromethane 2.787 4.509 -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
Cl Chlorine atom 0.487 2.180 -1.693
OCS Carbonyl sulfide 3.404 5.090 -1.686
OCS Carbonyl sulfide 3.404 5.090 -1.686
CF3CH2F 1,1,1,2-tetrafluoroethane 2.875 4.549 -1.674
C3F6 hexafluoropropene 4.168 5.838 -1.671
CH3CH2CHO Propanal 4.681 6.350 -1.669
CH3CH2CHO Propanal 4.681 6.350 -1.668
C2H6O2S Dimethyl sulfone 6.740 8.401 -1.661
C2H6O2S Dimethyl sulfone 6.740 8.401 -1.661
CH2CHCHO Acrolein 4.729 6.379 -1.650
CH2CHCHO Acrolein 4.730 6.379 -1.649
CH3COOH Acetic acid 3.503 5.149 -1.647
P Phosphorus atom 1.993 3.630 -1.637
CH3CHOHCH3 Isopropyl alcohol 5.061 6.670 -1.609
N2H4 Hydrazine 1.869 3.460 -1.591
N2H4 Hydrazine 1.869 3.460 -1.591
CH3COCH3 Acetone 4.685 6.270 -1.585
CH3COCH3 Acetone 4.685 6.270 -1.585
C3H7OH 1-Propanol 5.088 6.670 -1.581
CH3Cl Methyl chloride 2.840 4.416 -1.576
CH3Cl Methyl chloride 2.840 4.416 -1.576
CH3Cl Methyl chloride 2.840 4.416 -1.576
C3H7OH 1-Propanol 5.100 6.670 -1.570
H2S Hydrogen sulfide 2.064 3.631 -1.566
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
C2H5CN ethyl cyanide 4.705 6.240 -1.535
CH2CO Ketene 2.876 4.400 -1.524
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
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
HCl Hydrogen chloride 1.001 2.515 -1.514
B3N3H6 borazine 6.501 8.000 -1.500
SiH4 Silane 3.279 4.777 -1.498
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
CH3CH2OH Ethanol 3.621 5.112 -1.491
CH2CHCH3 Propene 4.504 5.990 -1.485
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
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
C3H6 Cyclopropane 4.255 5.640 -1.385
CH3NHCH3 Dimethylamine 4.111 5.447 -1.337
CH3SH Methanethiol 3.858 5.186 -1.328
CH3SH Methanethiol 3.858 5.186 -1.328
CH3SH Methanethiol 3.858 5.186 -1.328
CH3NO2 Methane, nitro- 3.483 4.800 -1.317
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
C2H4 Ethylene 2.904 4.188 -1.283
HCOOH Formic acid 2.061 3.319 -1.259
HCOOH Formic acid 2.061 3.319 -1.259
HCOOH Formic acid 2.061 3.319 -1.259
CHF3 Methane, trifluoro- 1.548 2.801 -1.253
CHF3 Methane, trifluoro- 1.548 2.801 -1.253
CH2CCH2 allene 4.453 5.690 -1.237
CH2CCH2 allene 4.453 5.690 -1.237
GeH4 Germane 3.536 4.770 -1.234
GeH4 Germane 3.536 4.770 -1.234
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
CH3NH2 methyl amine 2.540 3.754 -1.213
HCOOH Formic acid 2.110 3.319 -1.209
C2H4O Ethylene oxide 3.230 4.431 -1.201
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
PH3 Phosphine 3.061 4.237 -1.176
CH2F2 Methane, difluoro- 1.598 2.761 -1.162
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
NH3 Ammonia 0.949 2.103 -1.154
C3H8 Propane 4.777 5.921 -1.145
C3H8 Propane 4.777 5.921 -1.145
C3H8 Propane 4.777 5.921 -1.145
C3H2N2 Malononitrile 4.663 5.790 -1.126
CH3OH Methyl alcohol 2.106 3.210 -1.104
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
NF3 Nitrogen trifluoride 1.706 2.810 -1.103
CH3CN Acetonitrile 3.185 4.280 -1.094
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
PF5 Phosphorus pentafluoride 2.578 3.650 -1.071
B2H6 Diborane 4.044 5.115 -1.071
B2H6 Diborane 4.044 5.115 -1.071
N2O Nitrous oxide 1.928 2.998 -1.070
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
NO2 Nitrogen dioxide 1.874 2.910 -1.036
CH3CHO Acetaldehyde 3.253 4.278 -1.025
CH3CHO Acetaldehyde 3.253 4.278 -1.025
H2CO Formaldehyde 1.757 2.770 -1.012
H2CO Formaldehyde 1.757 2.770 -1.012
H2CO Formaldehyde 1.757 2.770 -1.012
C2H5F fluoroethane 3.162 4.164 -1.002
C2H6 Ethane 3.225 4.226 -1.001
O3 Ozone 2.108 3.079 -0.971
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
HCN Hydrogen cyanide 1.646 2.593 -0.948
C2H6 Ethane 3.293 4.226 -0.934
C2H6 Ethane 3.293 4.226 -0.933
C2H6 Ethane 3.293 4.226 -0.933
H2O Water 0.587 1.501 -0.914
H2O Water 0.587 1.501 -0.914
F2SO Thionyl Fluoride 3.032 3.927 -0.895
CO2 Carbon dioxide 1.645 2.507 -0.862
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
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
N2 Nitrogen diatomic 0.938 1.710 -0.772
SO2 Sulfur dioxide 3.140 3.882 -0.743
SO2 Sulfur dioxide 3.140 3.882 -0.742
O2 Oxygen diatomic 0.864 1.562 -0.698
N Nitrogen atom 0.408 1.100 -0.692
SF6 Sulfur Hexafluoride 3.812 4.490 -0.678
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
CH4 Methane 1.776 2.448 -0.672
C Carbon atom 1.119 1.760 -0.641
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
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
O2 Oxygen diatomic 1.047 1.562 -0.514
As4 Arsenic tetramer 16.822 17.293 -0.471
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
SO3 Sulfur trioxide 3.881 4.297 -0.416
SO3 Sulfur trioxide 3.881 4.297 -0.416
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
P4 Phosphorus tetramer 14.045 13.589 0.457
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
CaO Calcium monoxide 27.330 2.841 24.490