National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.G.11.

Comparison of polarizabilities for HF/TZVP

species name calculated experimental difference
C4H8O2 Butanoic acid 7.278    
Li Lithium atom 7.407 24.330 -16.923
NaLi lithium sodium 27.975 39.999 -12.024
C60 Buckminsterfullerene 74.114 79.000 -4.886
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.082 17.886 -4.804
SiH3Cl chlorosilane 4.605 9.113 -4.508
SiH3Cl chlorosilane 4.606 9.113 -4.507
ClF3 Chlorine trifluoride 2.977 7.483 -4.506
TiCl4 Titanium tetrachloride 10.536 15.001 -4.465
CH3CHClCH2CH3 Butane, 2-chloro- 8.295 12.499 -4.204
PBr3 Phosphorus tribromide 10.536 14.380 -3.844
ClF3 Chlorine trifluoride 3.856 7.483 -3.627
C16H10 Pyrene 26.158 29.720 -3.562
PCl3 Phosphorus trichloride 7.270 10.634 -3.364
CH2ClCH2CH3 Propane, 1-chloro- 6.640 10.000 -3.360
AsCl3 Arsenous trichloride 8.091 11.370 -3.280
SiCl4 Silane, tetrachloro- 8.006 11.269 -3.264
C24H12 Coronene 39.246 42.499 -3.253
C6H5Br bromobenzene 11.584 14.700 -3.116
CHBr3 bromoform 8.756 11.840 -3.084
C14H10 Anthracene 23.678 26.700 -3.022
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.312 11.301 -2.988
BCl3 Borane, trichloro- 5.866 8.700 -2.834
BCl3 Borane, trichloro- 5.866 8.700 -2.834
CCl3CHO trichloroacetaldehyde 7.908 10.500 -2.592
C5H12O 1-Pentanol 8.993 11.581 -2.588
CCl4 Carbon tetrachloride 7.437 10.002 -2.566
CCl4 Carbon tetrachloride 7.437 10.002 -2.566
CH2ClCHCl2 1,1,2-trichloroethane 7.723 10.260 -2.538
Cl2CS Thiophosgene 7.079 9.573 -2.494
BBr3 Boron tribromide 8.889 11.351 -2.462
(CH3)3CC(CH3)3 tetramethylbutane 13.203 15.610 -2.407
(CH3)3CC(CH3)3 tetramethylbutane 13.231 15.610 -2.379
CH2Br2 dibromomethane 6.308 8.680 -2.372
CH3CCl3 Ethane, 1,1,1-trichloro- 7.807 10.120 -2.312
CSe2 Carbon diselenide 9.013 11.269 -2.256
BeH2 beryllium dihydride 2.105 4.340 -2.235
BeH2 beryllium dihydride 2.106 4.340 -2.235
CFCl3 Trichloromonofluoromethane 6.020 8.249 -2.229
CHCl3 Chloroform 5.930 8.129 -2.199
CHCl3 Chloroform 5.930 8.129 -2.199
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.219 8.401 -2.182
C10H22 Decane 16.924 19.100 -2.175
CH2Cl2 Methylene chloride 4.487 6.659 -2.172
CH2Cl2 Methylene chloride 4.488 6.659 -2.171
C9H20 Nonane 15.251 17.370 -2.119
CS2 Carbon disulfide 6.643 8.749 -2.105
CS2 Carbon disulfide 6.644 8.749 -2.105
C6H15N triethylamine 11.323 13.380 -2.056
CHFCl2 fluorodichloromethane 4.563 6.611 -2.047
HCCCl Chloroacetylene 4.049 6.070 -2.021
CHClCCl2 Trichloroethylene 7.735 9.751 -2.015
C5H11Cl Pentane, 1-chloro- 9.986 12.000 -2.014
CCl2O Phosgene 4.780 6.790 -2.010
CH3CHBrCH3 i-propyl bromide 7.639 9.600 -1.961
Br2 Bromine diatomic 4.478 6.431 -1.953
CH2CHCHCH2 1,3-Butadiene 6.928 8.881 -1.953
C2H6O2S Dimethyl sulfone 6.517 8.401 -1.884
Cl2 Chlorine diatomic 2.737 4.610 -1.873
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.163 8.030 -1.868
C2H3Br vinyl bromide 5.741 7.590 -1.849
CH3CHCl2 Ethane, 1,1-dichloro- 6.330 8.161 -1.830
C6H5OCH3 Anisole 11.281 13.100 -1.819
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.340 8.150 -1.810
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.198 8.000 -1.802
SeF6 Selenium hexafluoride 3.518 5.320 -1.801
N2O4 Dinitrogen tetroxide 4.695 6.495 -1.800
N2O4 Dinitrogen tetroxide 4.696 6.495 -1.799
CF2Cl2 difluorodichloromethane 4.596 6.370 -1.774
CF2Cl2 difluorodichloromethane 4.596 6.370 -1.774
H2Se Hydrogen selenide 3.007 4.770 -1.763
C6H5CHO benzaldehyde 11.060 12.800 -1.740
C6H5CHO benzaldehyde 11.060 12.800 -1.740
C10H8 naphthalene 15.683 17.400 -1.717
Na Sodium atom 22.403 24.110 -1.706
BrCN Cyanogen bromide 4.128 5.824 -1.696
C4H4N2O2 Uracil 8.402 10.090 -1.687
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.826 6.499 -1.673
CH3CH2Cl Ethyl chloride 4.931 6.590 -1.659
C8H18 Octane 13.583 15.239 -1.656
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.345 8.000 -1.656
Si2H6 disilane 7.756 9.410 -1.654
C5H12 Propane, 2,2-dimethyl- 8.588 10.240 -1.651
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.851 6.499 -1.649
As4 Arsenic tetramer 15.646 17.293 -1.647
P Phosphorus atom 1.988 3.630 -1.642
CH3SCH3 Dimethyl sulfide 5.924 7.550 -1.626
CH3SCH3 Dimethyl sulfide 5.925 7.550 -1.625
Br Bromine atom 1.429 3.050 -1.621
HBr hydrogen bromide 2.007 3.616 -1.609
CH3Br methyl bromide 4.008 5.610 -1.602
CF3Br Bromotrifluoromethane 4.049 5.650 -1.602
C6H10O cyclohexanone 9.460 11.061 -1.601
C5H12O Propane, 1-ethoxy- 9.101 10.680 -1.579
C6H12 Cyclohexane 9.422 11.000 -1.578
CH2CCl2 Ethene, 1,1-dichloro- 6.256 7.830 -1.574
PF3 Phosphorus trifluoride 2.843 4.414 -1.571
C2H3Cl Ethene, chloro- 4.841 6.410 -1.570
C3F8 perfluoropropane 4.970 6.525 -1.554
C3H7OC3H7 di-n-propyl ether 10.675 12.219 -1.544
CH3SOCH3 Dimethyl sulfoxide 6.426 7.969 -1.543
CH2ClCH2OH 2-Chloroethanol 5.349 6.880 -1.531
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.355 9.879 -1.525
C10H16 adamantane 14.411 15.930 -1.519
C2H8N2 Ethylenediamine 5.685 7.200 -1.515
C6H4Cl2 1,3-dichlorobenzene 12.223 13.729 -1.506
C6H12 Cyclohexane 9.497 11.000 -1.503
C3H8O2 Methane, dimethoxy- 6.197 7.700 -1.502
CH3CH2SH ethanethiol 5.884 7.380 -1.496
CH3CH2CH2CN Butanenitrile 6.909 8.400 -1.491
C5H10O 3-Pentanone 8.456 9.930 -1.474
C3H7OC3H7 di-n-propyl ether 10.752 12.219 -1.467
CH3CH2CH2Br n-propyl bromide 7.609 9.070 -1.461
CH3CH2SH ethanethiol 5.919 7.380 -1.460
C4H10O Methyl propyl ether 7.400 8.860 -1.460
C7H16 heptane 11.920 13.371 -1.451
CF3Cl Methane, chlorotrifluoro- 3.206 4.650 -1.444
CF3Cl Methane, chlorotrifluoro- 3.206 4.650 -1.444
C3H7NO dimethylformamide 6.371 7.809 -1.439
C6H10 1-Hexyne 9.464 10.900 -1.437
C5H11N Piperidine 8.884 10.320 -1.435
C6H5CHCH2 Styrene 12.976 14.409 -1.434
CH2CHCHCH2 1,3-Butadiene 7.449 8.881 -1.432
C2H5Br Ethyl bromide 5.852 7.280 -1.429
C5H10O 2-Pentanone 8.503 9.930 -1.427
GeF4 Germanium tetrafluoride 2.627 4.050 -1.423
GeF4 Germanium tetrafluoride 2.627 4.050 -1.423
C5H10O 2-Pentanone 8.507 9.930 -1.423
SF6 Sulfur Hexafluoride 3.069 4.490 -1.421
C2H4S Thiirane 5.491 6.910 -1.419
CH3CH(NH2)CH3 2-Propanamine 6.354 7.769 -1.415
C5H8O Cyclopentanone 7.839 9.250 -1.411
C3H8O3 1,2,3-Propanetriol 6.458 7.860 -1.402
C5H11N Piperidine 8.932 10.320 -1.387
C6H5OH phenol 9.525 10.909 -1.384
P4 Phosphorus tetramer 12.205 13.589 -1.384
H2S Hydrogen sulfide 2.252 3.631 -1.378
H2S Hydrogen sulfide 2.253 3.631 -1.378
NH2CH2CH2CH3 1-Propanamine 6.324 7.700 -1.375
NH2CH2CH2CH3 1-Propanamine 6.325 7.700 -1.375
C6H14 Hexane 10.261 11.630 -1.368
Cl Chlorine atom 0.815 2.180 -1.365
Cl Chlorine atom 0.815 2.180 -1.365
C6H12 hex-1-ene 10.287 11.650 -1.363
C6H12 hex-1-ene 10.287 11.650 -1.363
CH3CH2COOH Propanoic Acid 5.610 6.960 -1.350
C4H8O2 1,4-Dioxane 7.096 8.430 -1.334
AsH3 Arsine 4.138 5.468 -1.330
C4H8O2 Ethyl acetate 7.290 8.620 -1.330
C4H6O2 2,3-Butanedione 6.875 8.201 -1.325
CH2FCl fluorochloromethane 3.184 4.509 -1.325
CH3COCH2CH3 2-Butanone 6.866 8.190 -1.324
CH3COCH2CH3 2-Butanone 6.870 8.190 -1.320
C3H7ONO Propyl nitrite 7.186 8.500 -1.314
CHCCH2CH3 1-Butyne 6.103 7.410 -1.307
C6H5NH2 aniline 10.284 11.581 -1.297
C6H5F Fluorobenzene 8.910 10.200 -1.290
C6H5Cl chlorobenzene 10.580 11.861 -1.281
C4H10O Ethoxy ethane 7.455 8.730 -1.274
C4H10O Ethoxy ethane 7.456 8.730 -1.274
C6H4O2 parabenzoquinone 9.958 11.229 -1.272
C5H12 Pentane 8.613 9.879 -1.266
CH3Cl Methyl chloride 3.151 4.416 -1.265
CH3Cl Methyl chloride 3.151 4.416 -1.264
C5H10 Cyclopentane 7.909 9.170 -1.261
OCS Carbonyl sulfide 3.830 5.090 -1.261
OCS Carbonyl sulfide 3.830 5.090 -1.260
CHOCH2CH2CH3 Butanal 6.921 8.180 -1.259
C5H10 Cyclopentane 7.912 9.170 -1.257
C5H5N Pyridine 8.236 9.493 -1.257
C6H4O2 parabenzoquinone 9.979 11.229 -1.251
CH3CCCH3 2-Butyne 6.230 7.480 -1.250
C5H10 2-Pentene, (E)- 8.597 9.839 -1.242
C2H6O2 1,2-Ethanediol 4.473 5.710 -1.237
C2F6 hexafluoroethane 3.434 4.668 -1.234
C4H10O 2-Butanol, (.+/-.)- 7.340 8.570 -1.230
CHF2Cl difluorochloromethane 3.211 4.440 -1.229
C4H10O 1-Butanol 7.352 8.570 -1.218
CF3CHF2 pentafluoroethane 3.410 4.623 -1.214
HCl Hydrogen chloride 1.312 2.515 -1.203
HCl Hydrogen chloride 1.312 2.515 -1.203
C6H5NO2 Nitrobenzene 11.061 12.259 -1.198
CHOCHCHCH3 2-Butenal 7.306 8.500 -1.194
CH3COOCH3 methyl acetate 5.619 6.811 -1.192
HCOOC2H5 Ethyl formate 5.694 6.880 -1.186
CH3CH2NH2 Ethylamine 4.699 5.870 -1.171
SO3 Sulfur trioxide 3.128 4.297 -1.169
SO3 Sulfur trioxide 3.128 4.297 -1.169
CH3CCH propyne 4.389 5.550 -1.161
C4H4O2 2-Oxetanone, 4-methylene- 6.840 8.000 -1.161
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.893 8.049 -1.156
C3H6O3 1,3,5-Trioxane 5.871 7.020 -1.149
CF3CH2F 1,1,1,2-tetrafluoroethane 3.407 4.549 -1.142
CH2CHCHO Acrolein 5.246 6.379 -1.134
C3H4N2 1H-Pyrazole 6.101 7.230 -1.129
CH3COOH Acetic acid 4.021 5.149 -1.128
C4H4O Furan 6.117 7.230 -1.113
C4H4O Furan 6.117 7.230 -1.113
C2N2 Cyanogen 3.903 5.015 -1.111
SiH4 Silane 3.669 4.777 -1.108
SiH4 Silane 3.669 4.777 -1.108
SiH4 Silane 3.669 4.777 -1.108
C4H5N Pyrrole 6.834 7.940 -1.106
CH3CH2CH2CH3 Butane 6.917 8.020 -1.103
F2SO Thionyl Fluoride 2.829 3.927 -1.098
SiF4 Silicon tetrafluoride 2.225 3.319 -1.094
CH3OCH3 Dimethyl ether 4.089 5.160 -1.071
CH3OCH3 Dimethyl ether 4.089 5.160 -1.071
CH3SH Methanethiol 4.116 5.186 -1.071
CH3SH Methanethiol 4.116 5.186 -1.071
CH3SH Methanethiol 4.116 5.186 -1.070
C5H9N Propanenitrile, 2,2-dimethyl- 8.521 9.591 -1.070
CH3CONH2 Acetamide 4.603 5.670 -1.066
CH3CH2CHO Propanal 5.291 6.350 -1.059
CH3CH2CHO Propanal 5.291 6.350 -1.059
SO2 Sulfur dioxide 2.827 3.882 -1.055
SO2 Sulfur dioxide 2.827 3.882 -1.055
C6H5CH3 toluene 10.810 11.861 -1.051
C4H2 Diacetylene 5.760 6.811 -1.051
CH3CH2CH2CH3 Butane 6.974 8.020 -1.046
CH3CH(CH3)CH3 Isobutane 6.969 8.009 -1.040
PF5 Phosphorus pentafluoride 2.611 3.650 -1.039
PF5 Phosphorus pentafluoride 2.611 3.650 -1.039
C3H4N2 1H-Imidazole 6.052 7.090 -1.038
C3H4N2 1H-Imidazole 6.053 7.090 -1.037
C2H5SC2H5 Diethyl sulfide 9.516 10.549 -1.033
Ar Argon atom 0.634 1.664 -1.030
CHONH2 formamide 3.050 4.080 -1.030
CHONH2 formamide 3.050 4.080 -1.030
CHONH2 formamide 3.050 4.080 -1.030
CH2CHCH2CH2CH3 1-pentene 8.621 9.650 -1.029
CH3OCHO methyl formate 4.025 5.050 -1.025
CH3CH2OH Ethanol 4.098 5.112 -1.014
N2H4 Hydrazine 2.446 3.460 -1.014
CH3CH2OH Ethanol 4.099 5.112 -1.014
C2H5CN ethyl cyanide 5.246 6.240 -0.994
C2H5CN ethyl cyanide 5.247 6.240 -0.993
CH3COCH3 Acetone 5.281 6.270 -0.989
CH3COCH3 Acetone 5.282 6.270 -0.988
CH3COCH3 Acetone 5.282 6.270 -0.988
CH2CO Ketene 3.423 4.400 -0.977
CH2CO Ketene 3.423 4.400 -0.976
C4H5N (E)-2-Butenenitrile 7.242 8.201 -0.959
C3H7OH 1-Propanol 5.712 6.670 -0.957
CH3COCH3 Acetone 5.313 6.270 -0.956
C3H7OH 1-Propanol 5.718 6.670 -0.952
C6H6 Benzene 9.013 9.959 -0.947
C6H6 Benzene 9.013 9.959 -0.947
CH3CF3 Ethane, 1,1,1-trifluoro- 3.454 4.400 -0.946
C3F6 hexafluoropropene 4.896 5.838 -0.942
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.948 7.880 -0.933
NF3 Nitrogen trifluoride 1.881 2.810 -0.929
NF3 Nitrogen trifluoride 1.881 2.810 -0.929
C4H4S Thiophene 8.083 9.010 -0.926
CH2CHCHO Acrolein 5.456 6.379 -0.924
CH2CHCHO Acrolein 5.456 6.379 -0.923
CH3CHOHCH3 Isopropyl alcohol 5.747 6.670 -0.923
CF4 Carbon tetrafluoride 1.914 2.824 -0.910
CH3NO2 Methane, nitro- 3.896 4.800 -0.904
CH3NO2 Methane, nitro- 3.896 4.800 -0.904
C6F6 hexafluorobenzene 8.679 9.580 -0.901
CHF3 Methane, trifluoro- 1.917 2.801 -0.884
CHF3 Methane, trifluoro- 1.917 2.801 -0.884
CH2CHCH2CH3 1-Butene 6.947 7.830 -0.883
CH2CHCH2CH3 1-Butene 6.947 7.830 -0.883
C2H4O Ethylene oxide 3.553 4.431 -0.878
C2H4O Ethylene oxide 3.553 4.431 -0.878
C2H2 Acetylene 2.614 3.487 -0.873
C2H2 Acetylene 2.614 3.487 -0.872
HCOOH Formic acid 2.457 3.319 -0.863
HCOOH Formic acid 2.457 3.319 -0.862
CH3CHCHCH3 2-Butene, (E)- 7.019 7.880 -0.861
CH2F2 Methane, difluoro- 1.914 2.761 -0.847
CH2F2 Methane, difluoro- 1.914 2.761 -0.847
BF3 Borane, trifluoro- 1.578 2.420 -0.841
PH3 Phosphine 3.405 4.237 -0.832
PH3 Phosphine 3.405 4.237 -0.831
HCOOH Formic acid 2.493 3.319 -0.827
N2O Nitrous oxide 2.200 2.998 -0.797
N2O Nitrous oxide 2.200 2.998 -0.797
C3H6 Cyclopropane 4.844 5.640 -0.796
C3H6 Cyclopropane 4.844 5.640 -0.796
C12H10 biphenyl 18.846 19.640 -0.794
C6H5CN phenyl cyanide 11.191 11.981 -0.790
B2H6 Diborane 4.331 5.115 -0.784
B2H6 Diborane 4.331 5.115 -0.784
B2H6 Diborane 4.331 5.115 -0.784
NO2 Nitrogen dioxide 2.133 2.910 -0.777
NO2 Nitrogen dioxide 2.133 2.910 -0.777
O3 Ozone 2.309 3.079 -0.770
O3 Ozone 2.309 3.079 -0.770
CH3OH Methyl alcohol 2.440 3.210 -0.769
CH3OH Methyl alcohol 2.440 3.210 -0.769
CH3NHCH3 Dimethylamine 4.694 5.447 -0.753
CH3NH2 methyl amine 3.016 3.754 -0.738
CH3NH2 methyl amine 3.016 3.754 -0.738
CH2CHCH3 Propene 5.257 5.990 -0.732
CH2CHCH3 Propene 5.257 5.990 -0.732
H2CO Formaldehyde 2.040 2.770 -0.730
H2CO Formaldehyde 2.040 2.770 -0.730
H2CO Formaldehyde 2.040 2.770 -0.730
NH3 Ammonia 1.379 2.103 -0.724
NH3 Ammonia 1.379 2.103 -0.724
N(CH3)3 Trimethylamine 6.377 7.076 -0.699
CH3CN Acetonitrile 3.603 4.280 -0.677
CH3CN Acetonitrile 3.603 4.280 -0.677
C2H4 Ethylene 3.520 4.188 -0.668
C2H4 Ethylene 3.520 4.188 -0.668
C2H4 Ethylene 3.520 4.188 -0.668
H2O Water 0.850 1.501 -0.651
H2O Water 0.850 1.501 -0.651
HCN Hydrogen cyanide 1.944 2.593 -0.649
HCN Hydrogen cyanide 1.944 2.593 -0.649
HCN Hydrogen cyanide 1.944 2.593 -0.649
CO2 Carbon dioxide 1.866 2.507 -0.641
CO2 Carbon dioxide 1.866 2.507 -0.641
C2H6 Ethane 3.607 4.226 -0.619
CH3F Methyl fluoride 1.948 2.540 -0.592
CH3F Methyl fluoride 1.948 2.540 -0.592
CH3F Methyl fluoride 1.948 2.540 -0.592
C3H8 Propane 5.330 5.921 -0.592
C3H8 Propane 5.330 5.921 -0.592
C3H8 Propane 5.330 5.921 -0.592
H Hydrogen atom 0.076 0.667 -0.590
H Hydrogen atom 0.076 0.667 -0.590
C2H5F fluoroethane 3.576 4.164 -0.588
CH3CHO Acetaldehyde 3.699 4.278 -0.579
CH3CHO Acetaldehyde 3.699 4.278 -0.579
N2 Nitrogen diatomic 1.135 1.710 -0.575
C3H2N2 Malononitrile 5.236 5.790 -0.554
C2H6 Ethane 3.677 4.226 -0.550
C2H6 Ethane 3.677 4.226 -0.550
C2H6 Ethane 3.677 4.226 -0.550
FCN Cyanogen fluoride 2.024 2.550 -0.526
O2 Oxygen diatomic 1.049 1.562 -0.513
O2 Oxygen diatomic 1.049 1.562 -0.513
NO Nitric oxide 1.224 1.698 -0.475
NO Nitric oxide 1.224 1.698 -0.475
O Oxygen atom 0.356 0.802 -0.446
GeH4 Germane 4.332 4.770 -0.438
GeH4 Germane 4.333 4.770 -0.437
GeH4 Germane 4.333 4.770 -0.437
CH4 Methane 2.016 2.448 -0.432
CH4 Methane 2.016 2.448 -0.432
CH2CCH2 allene 5.263 5.690 -0.427
CH2CCH2 allene 5.264 5.690 -0.426
CO Carbon monoxide 1.530 1.953 -0.423
C Carbon atom 1.345 1.760 -0.415
CO Carbon monoxide 1.553 1.953 -0.400
B3N3H6 borazine 7.621 8.000 -0.380
HF Hydrogen fluoride 0.425 0.800 -0.375
HD Deuterium hydride 0.421 0.791 -0.369
H2 Hydrogen diatomic 0.421 0.787 -0.366
D2 Deuterium diatomic 0.421 0.783 -0.362
F2 Fluorine diatomic 0.802 1.160 -0.358
O2 Oxygen diatomic 1.207 1.562 -0.354
O2 Oxygen diatomic 1.208 1.562 -0.354
N Nitrogen atom 0.747 1.100 -0.353
F Fluorine atom 0.208 0.557 -0.349
N2 Nitrogen diatomic 1.368 1.710 -0.342
N2 Nitrogen diatomic 1.368 1.710 -0.342
N2 Nitrogen diatomic 1.368 1.710 -0.342
B Boron atom 2.761 3.030 -0.269
C5H8 Spiropentane 7.801 8.049 -0.248
C5H12 Butane, 2-methyl- 8.561 8.770 -0.209
H2+ Hydrogen cation 0.317 0.469 -0.153
H2+ Hydrogen cation 0.317 0.469 -0.153
He Helium atom 0.065 0.208 -0.143
Be Beryllium atom 7.363 5.600 1.763
C10H8 Azulene 17.353 15.520 1.833
C10H8 Azulene 17.652 15.520 2.132
MgO magnesium oxide 7.250 1.750 5.500
CaO Calcium monoxide 21.161 2.841 18.321