National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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III.G.11.

Comparison of polarizabilities for HF/6-31G*

species name calculated experimental difference
HCCCl Chloroacetylene 3.546    
CaO Calcium monoxide -8.680 2.841 -11.521
C16H10 Pyrene 23.360 29.720 -6.360
C16H10 Pyrene 23.360 29.720 -6.359
C14H10 Anthracene 21.105 26.700 -5.595
NaLi lithium sodium 34.798 39.999 -5.202
NaLi lithium sodium 34.798 39.999 -5.202
CH3CHClCH2CH3 Butane, 2-chloro- 7.480 12.499 -5.019
CH3CHClCH2CH3 Butane, 2-chloro- 7.480 12.499 -5.019
CH3CHClCH2CH3 Butane, 2-chloro- 7.480 12.499 -5.019
C14H10 Phenanthrene 19.927 24.779 -4.852
TiCl4 Titanium tetrachloride 10.157 15.001 -4.844
TiCl4 Titanium tetrachloride 10.157 15.001 -4.844
PBr3 Phosphorus tribromide 10.462 14.380 -3.917
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.529 11.301 -3.771
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.529 11.301 -3.771
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.530 11.301 -3.771
(CH3)3CC(CH3)3 tetramethylbutane 11.851 15.610 -3.759
GeCl4 Germanium Tetrachloride 8.735 12.490 -3.756
SiCl4 Silane, tetrachloro- 7.564 11.269 -3.706
SiCl4 Silane, tetrachloro- 7.564 11.269 -3.706
C10H8 naphthalene 13.758 17.400 -3.642
C10H8 naphthalene 13.759 17.400 -3.641
C10H8 naphthalene 13.759 17.400 -3.641
PCl3 Phosphorus trichloride 7.041 10.634 -3.593
PCl3 Phosphorus trichloride 7.041 10.634 -3.593
PCl3 Phosphorus trichloride 7.042 10.634 -3.592
C9H20 Nonane 13.849 17.370 -3.521
C5H12O 1-Pentanol 8.142 11.581 -3.439
C5H12O 1-Pentanol 8.142 11.581 -3.439
C5H12O 1-Pentanol 8.142 11.581 -3.439
CHBr3 bromoform 8.558 11.840 -3.282
CHBr3 bromoform 8.558 11.840 -3.282
CHBr3 bromoform 8.558 11.840 -3.282
AsCl3 Arsenous trichloride 8.107 11.370 -3.263
BCl3 Borane, trichloro- 5.438 8.700 -3.262
BCl3 Borane, trichloro- 5.438 8.700 -3.261
BCl3 Borane, trichloro- 5.438 8.700 -3.261
CCl3CHO trichloroacetaldehyde 7.240 10.500 -3.261
C6H15N triethylamine 10.129 13.380 -3.251
CH2ClCHCl2 1,1,2-trichloroethane 7.063 10.260 -3.198
CH2ClCHCl2 1,1,2-trichloroethane 7.063 10.260 -3.198
CH2ClCHCl2 1,1,2-trichloroethane 7.063 10.260 -3.197
C6H5OCH3 Anisole 9.903 13.100 -3.196
C6H5OCH3 Anisole 9.903 13.100 -3.196
C6H5CHCH2 Styrene 11.279 14.409 -3.131
C6H5CHCH2 Styrene 11.279 14.409 -3.131
C6H5CHO benzaldehyde 9.699 12.800 -3.101
C12H10 biphenyl 16.541 19.640 -3.099
C12H10 biphenyl 16.541 19.640 -3.099
CCl4 Carbon tetrachloride 6.933 10.002 -3.069
CCl4 Carbon tetrachloride 6.933 10.002 -3.069
CH3CCl3 Ethane, 1,1,1-trichloro- 7.129 10.120 -2.991
CH3CCl3 Ethane, 1,1,1-trichloro- 7.129 10.120 -2.991
CH3CCl3 Ethane, 1,1,1-trichloro- 7.129 10.120 -2.991
CH2CHCHCH2 1,3-Butadiene 5.892 8.881 -2.989
C5H11Cl Pentane, 1-chloro- 9.055 12.000 -2.945
C5H11Cl Pentane, 1-chloro- 9.055 12.000 -2.945
C5H11Cl Pentane, 1-chloro- 9.056 12.000 -2.944
C8H18 Octane 12.320 15.239 -2.920
C6H4Cl2 1,3-dichlorobenzene 10.861 13.729 -2.868
CSe2 Carbon diselenide 8.416 11.269 -2.854
C6H5NH2 aniline 8.879 11.581 -2.701
C6H5NH2 aniline 8.880 11.581 -2.701
C6H5NH2 aniline 8.880 11.581 -2.701
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.704 8.401 -2.696
C6H12 hex-1-ene 8.964 11.650 -2.686
Si2H6 disilane 6.750 9.410 -2.659
Si2H6 disilane 6.750 9.410 -2.659
Si2H6 disilane 6.751 9.410 -2.659
C4H4N2O2 Uracil 7.440 10.090 -2.650
CHClCCl2 Trichloroethylene 7.103 9.751 -2.648
CHClCCl2 Trichloroethylene 7.103 9.751 -2.648
CHClCCl2 Trichloroethylene 7.103 9.751 -2.648
C6H5OH phenol 8.265 10.909 -2.644
C6H5OH phenol 8.266 10.909 -2.644
C6H5OH phenol 8.266 10.909 -2.644
CFCl3 Trichloromonofluoromethane 5.606 8.249 -2.643
CFCl3 Trichloromonofluoromethane 5.607 8.249 -2.643
CFCl3 Trichloromonofluoromethane 5.607 8.249 -2.643
CHCl3 Chloroform 5.523 8.129 -2.606
CHCl3 Chloroform 5.523 8.129 -2.606
CHCl3 Chloroform 5.523 8.129 -2.606
C5H12 Propane, 2,2-dimethyl- 7.648 10.240 -2.592
C5H12 Propane, 2,2-dimethyl- 7.648 10.240 -2.592
C6H5Cl chlorobenzene 9.275 11.861 -2.586
C6H5Cl chlorobenzene 9.275 11.861 -2.586
C7H16 heptane 10.793 13.371 -2.578
C7H16 heptane 10.795 13.371 -2.576
C7H16 heptane 10.795 13.371 -2.576
C3H7OC3H7 di-n-propyl ether 9.659 12.219 -2.561
C2H6O2S Dimethyl sulfone 5.842 8.401 -2.559
C2H6O2S Dimethyl sulfone 5.842 8.401 -2.559
C2H6O2S Dimethyl sulfone 5.843 8.401 -2.558
C6H12 hex-1-ene 9.140 11.650 -2.510
C6H12 hex-1-ene 9.140 11.650 -2.510
CH2CHCHCH2 1,3-Butadiene 6.373 8.881 -2.508
CH2CHCHCH2 1,3-Butadiene 6.373 8.881 -2.507
CH2CHCHCH2 1,3-Butadiene 6.373 8.881 -2.507
CS2 Carbon disulfide 6.258 8.749 -2.491
CS2 Carbon disulfide 6.258 8.749 -2.491
C6H10 1-Hexyne 8.414 10.900 -2.486
C6H10 1-Hexyne 8.415 10.900 -2.485
C6H10 1-Hexyne 8.415 10.900 -2.485
C3H7OC3H7 di-n-propyl ether 9.735 12.219 -2.484
CH2Cl2 Methylene chloride 4.176 6.659 -2.483
CH2Cl2 Methylene chloride 4.177 6.659 -2.483
CH2Cl2 Methylene chloride 4.177 6.659 -2.483
C5H12O Propane, 1-ethoxy- 8.227 10.680 -2.453
C5H12O Propane, 1-ethoxy- 8.227 10.680 -2.452
C5H12O Propane, 1-ethoxy- 8.227 10.680 -2.452
C6H5NO2 Nitrobenzene 9.807 12.259 -2.452
C6H5NO2 Nitrobenzene 9.807 12.259 -2.452
C6H5F Fluorobenzene 7.755 10.200 -2.445
C6H5F Fluorobenzene 7.755 10.200 -2.445
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.586 8.030 -2.444
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.586 8.030 -2.444
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.586 8.030 -2.444
C6H5CH3 toluene 9.435 11.861 -2.426
C6H5CH3 toluene 9.435 11.861 -2.425
C6H5CH3 toluene 9.435 11.861 -2.425
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.743 8.150 -2.408
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.743 8.150 -2.408
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.743 8.150 -2.407
C6H4O2 parabenzoquinone 8.827 11.229 -2.403
C6H10O cyclohexanone 8.660 11.061 -2.401
C6H10O cyclohexanone 8.660 11.061 -2.401
C6H10O cyclohexanone 8.660 11.061 -2.401
CH3CHCl2 Ethane, 1,1-dichloro- 5.768 8.161 -2.393
CH3CHCl2 Ethane, 1,1-dichloro- 5.768 8.161 -2.393
CH3CHCl2 Ethane, 1,1-dichloro- 5.768 8.161 -2.393
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.495 9.879 -2.384
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.495 9.879 -2.384
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.495 9.879 -2.384
CHFCl2 fluorodichloromethane 4.236 6.611 -2.375
CHFCl2 fluorodichloromethane 4.236 6.611 -2.375
CHFCl2 fluorodichloromethane 4.236 6.611 -2.374
C6H14 Hexane 9.275 11.630 -2.355
C6H14 Hexane 9.275 11.630 -2.355
C6H14 Hexane 9.275 11.630 -2.354
CCl2O Phosgene 4.437 6.790 -2.353
CCl2O Phosgene 4.437 6.790 -2.352
CCl2O Phosgene 4.437 6.790 -2.352
C5H5N Pyridine 7.143 9.493 -2.350
C5H5N Pyridine 7.143 9.493 -2.350
C5H5N Pyridine 7.143 9.493 -2.350
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.664 8.000 -2.337
C5H10O 3-Pentanone 7.643 9.930 -2.287
C5H10O 3-Pentanone 7.643 9.930 -2.287
C3H8O2 Methane, dimethoxy- 5.439 7.700 -2.261
C3H8O2 Methane, dimethoxy- 5.439 7.700 -2.261
C3H8O2 Methane, dimethoxy- 5.439 7.700 -2.261
C3H8O2 Methane, dimethoxy- 5.439 7.700 -2.261
C5H10O 2-Pentanone 7.677 9.930 -2.252
C5H10O 2-Pentanone 7.681 9.930 -2.249
C5H11N Piperidine 8.077 10.320 -2.243
CH2CCl2 Ethene, 1,1-dichloro- 5.613 7.830 -2.217
CH2CCl2 Ethene, 1,1-dichloro- 5.613 7.830 -2.217
CH2CCl2 Ethene, 1,1-dichloro- 5.613 7.830 -2.217
C6H6 Benzene 7.753 9.959 -2.206
C6H6 Benzene 7.753 9.959 -2.206
C5H11N Piperidine 8.121 10.320 -2.199
C5H11N Piperidine 8.121 10.320 -2.199
C5H11N Piperidine 8.121 10.320 -2.199
C4H10O Methyl propyl ether 6.663 8.860 -2.197
C4H10O Methyl propyl ether 6.663 8.860 -2.197
C4H10O Methyl propyl ether 6.663 8.860 -2.197
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.804 8.000 -2.197
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.804 8.000 -2.197
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.804 8.000 -2.196
C5H10 2-Pentene, (E)- 7.647 9.839 -2.193
C5H10 2-Pentene, (E)- 7.647 9.839 -2.193
C5H10 2-Pentene, (E)- 7.647 9.839 -2.193
C4H5N Pyrrole 5.757 7.940 -2.183
C2H8N2 Ethylenediamine 5.018 7.200 -2.182
C2H8N2 Ethylenediamine 5.018 7.200 -2.182
C2H8N2 Ethylenediamine 5.018 7.200 -2.182
C4H5N Pyrrole 5.759 7.940 -2.180
C4H5N Pyrrole 5.759 7.940 -2.180
CH3SOCH3 Dimethyl sulfoxide 5.825 7.969 -2.144
CH3SOCH3 Dimethyl sulfoxide 5.825 7.969 -2.144
CH3SOCH3 Dimethyl sulfoxide 5.825 7.969 -2.144
C3H7NO dimethylformamide 5.673 7.809 -2.137
C3H7NO dimethylformamide 5.673 7.809 -2.137
CH3CH(NH2)CH3 2-Propanamine 5.644 7.769 -2.125
CH3CH(NH2)CH3 2-Propanamine 5.644 7.769 -2.125
CH3CH(NH2)CH3 2-Propanamine 5.645 7.769 -2.125
C6H5CN phenyl cyanide 9.861 11.981 -2.120
C6H5CN phenyl cyanide 9.861 11.981 -2.120
C5H12 Pentane 7.766 9.879 -2.114
C5H12 Pentane 7.766 9.879 -2.113
C5H12 Pentane 7.766 9.879 -2.113
C3H8O2 Methane, dimethoxy- 5.587 7.700 -2.113
C3H8O2 Methane, dimethoxy- 5.587 7.700 -2.113
CH2CHCH2CH2CH3 1-pentene 7.541 9.650 -2.108
CH3CH2Cl Ethyl chloride 4.486 6.590 -2.104
CH3CH2Cl Ethyl chloride 4.486 6.590 -2.104
CH3CH2Cl Ethyl chloride 4.486 6.590 -2.104
CF2Cl2 difluorodichloromethane 4.267 6.370 -2.103
CF2Cl2 difluorodichloromethane 4.267 6.370 -2.103
CF2Cl2 difluorodichloromethane 4.267 6.370 -2.103
CH3SCH3 Dimethyl sulfide 5.450 7.550 -2.100
CH3SCH3 Dimethyl sulfide 5.450 7.550 -2.100
CH3SCH3 Dimethyl sulfide 5.450 7.550 -2.100
C3H7NO dimethylformamide 5.718 7.809 -2.092
C3H7NO dimethylformamide 5.718 7.809 -2.092
C3H7NO dimethylformamide 5.718 7.809 -2.092
C3H7NO dimethylformamide 5.718 7.809 -2.092
C5H8O Cyclopentanone 7.159 9.250 -2.090
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.434 6.499 -2.065
NH2CH2CH2CH3 1-Propanamine 5.643 7.700 -2.057
C3H8O3 1,2,3-Propanetriol 5.814 7.860 -2.046
C3H8O3 1,2,3-Propanetriol 5.814 7.860 -2.046
C3H8O3 1,2,3-Propanetriol 5.814 7.860 -2.046
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.458 6.499 -2.041
CH2CHCH2CH2CH3 1-pentene 7.616 9.650 -2.034
CH2CHCH2CH2CH3 1-pentene 7.616 9.650 -2.034
C4H8O2 Ethyl acetate 6.593 8.620 -2.027
CH2ClCH2OH 2-Chloroethanol 4.861 6.880 -2.019
C4H4O Furan 5.216 7.230 -2.014
C4H4O Furan 5.216 7.230 -2.014
CH3CH2SH ethanethiol 5.365 7.380 -2.014
CH3CH2SH ethanethiol 5.365 7.380 -2.014
C4H4O Furan 5.216 7.230 -2.014
CH3CH2SH ethanethiol 5.366 7.380 -2.013
CHOCHCHCH3 2-Butenal 6.488 8.500 -2.012
CHOCHCHCH3 2-Butenal 6.488 8.500 -2.012
CHOCHCHCH3 2-Butenal 6.488 8.500 -2.012
C4H6O2 2,3-Butanedione 6.194 8.201 -2.007
C4H6O2 2,3-Butanedione 6.194 8.201 -2.007
C4H6O2 2,3-Butanedione 6.194 8.201 -2.007
C4H6O2 2,3-Butanedione 6.194 8.201 -2.007
CH3COCH2CH3 2-Butanone 6.184 8.190 -2.007
CH3COCH2CH3 2-Butanone 6.184 8.190 -2.007
CH3COCH2CH3 2-Butanone 6.184 8.190 -2.007
CH3CH2SH ethanethiol 5.376 7.380 -2.003
C4H10O Ethoxy ethane 6.728 8.730 -2.002
C4H10O Ethoxy ethane 6.728 8.730 -2.002
C4H10O Ethoxy ethane 6.728 8.730 -2.002
C5H10 Cyclopentane 7.185 9.170 -1.984
C5H10 Cyclopentane 7.185 9.170 -1.984
C4H10O 2-Butanol, (.+/-.)- 6.591 8.570 -1.979
C4H10O 2-Butanol, (.+/-.)- 6.591 8.570 -1.979
C4H10O 2-Butanol, (.+/-.)- 6.591 8.570 -1.979
C3H7ONO Propyl nitrite 6.539 8.500 -1.961
CHOCH2CH2CH3 Butanal 6.230 8.180 -1.949
CHOCH2CH2CH3 Butanal 6.231 8.180 -1.949
CHOCH2CH2CH3 Butanal 6.231 8.180 -1.949
C4H8O2 1,4-Dioxane 6.488 8.430 -1.943
C4H8O2 1,4-Dioxane 6.488 8.430 -1.943
C4H8O2 1,4-Dioxane 6.488 8.430 -1.943
CH3CCCH3 2-Butyne 5.547 7.480 -1.933
CH3CCCH3 2-Butyne 5.547 7.480 -1.933
CH3CCCH3 2-Butyne 5.547 7.480 -1.933
C4H10O 1-Butanol 6.642 8.570 -1.928
C3H7ONO Propyl nitrite 6.576 8.500 -1.924
C2H5SC2H5 Diethyl sulfide 8.627 10.549 -1.922
C2H5SC2H5 Diethyl sulfide 8.627 10.549 -1.922
C2H5SC2H5 Diethyl sulfide 8.627 10.549 -1.922
CH3CH2COOH Propanoic Acid 5.040 6.960 -1.921
C2H4S Thiirane 4.995 6.910 -1.915
C2H4S Thiirane 4.995 6.910 -1.915
C2H4S Thiirane 4.995 6.910 -1.915
C5H9N Propanenitrile, 2,2-dimethyl- 7.684 9.591 -1.907
C5H9N Propanenitrile, 2,2-dimethyl- 7.684 9.591 -1.907
BrCN Cyanogen bromide 3.917 5.824 -1.907
BrCN Cyanogen bromide 3.917 5.824 -1.907
C5H9N Propanenitrile, 2,2-dimethyl- 7.684 9.591 -1.907
C4H4O2 2-Oxetanone, 4-methylene- 6.094 8.000 -1.907
C4H4O2 2-Oxetanone, 4-methylene- 6.094 8.000 -1.907
C4H4O2 2-Oxetanone, 4-methylene- 6.094 8.000 -1.906
C4H4S Thiophene 7.111 9.010 -1.898
C4H4S Thiophene 7.111 9.010 -1.898
C4H4S Thiophene 7.112 9.010 -1.898
C4H2 Diacetylene 4.919 6.811 -1.892
C4H2 Diacetylene 4.919 6.811 -1.892
Cl2 Chlorine diatomic 2.741 4.610 -1.869
Cl2 Chlorine diatomic 2.741 4.610 -1.869
Cl2 Chlorine diatomic 2.741 4.610 -1.869
SeF6 Selenium hexafluoride 3.457 5.320 -1.863
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.235 8.049 -1.815
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.078 7.880 -1.802
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.079 7.880 -1.802
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.079 7.880 -1.802
CH3CH2CH2CH3 Butane 6.232 8.020 -1.788
CH3CH2CH2CH3 Butane 6.232 8.020 -1.788
C4H8O Furan, tetrahydro- 6.095 7.880 -1.785
C4H8O Furan, tetrahydro- 6.096 7.880 -1.785
C4H8O Furan, tetrahydro- 6.096 7.880 -1.784
CH3CH(CH3)CH3 Isobutane 6.231 8.009 -1.779
CH3CH(CH3)CH3 Isobutane 6.231 8.009 -1.779
CH3CH(CH3)CH3 Isobutane 6.231 8.009 -1.779
CH3CCH propyne 3.794 5.550 -1.756
CH3CCH propyne 3.794 5.550 -1.756
CH3CCH propyne 3.794 5.550 -1.756
CH3COOCH3 methyl acetate 5.059 6.811 -1.752
CH3CH2CH2CH3 Butane 6.269 8.020 -1.751
CF3Br Bromotrifluoromethane 3.900 5.650 -1.750
CF3Br Bromotrifluoromethane 3.900 5.650 -1.750
CH3CH2CH2CH3 Butane 6.270 8.020 -1.750
HCOOC2H5 Ethyl formate 5.130 6.880 -1.750
HCOOC2H5 Ethyl formate 5.131 6.880 -1.750
CH3COOCH3 methyl acetate 5.062 6.811 -1.749
CH3COOCH3 methyl acetate 5.062 6.811 -1.749
C3H6O3 1,3,5-Trioxane 5.273 7.020 -1.747
C3H6O3 1,3,5-Trioxane 5.273 7.020 -1.747
C3H6O3 1,3,5-Trioxane 5.273 7.020 -1.746
CH2CHCH2CH3 1-Butene 6.086 7.830 -1.744
CH2CHCH2CH3 1-Butene 6.086 7.830 -1.744
C4H5N (E)-2-Butenenitrile 6.474 8.201 -1.726
C4H5N (E)-2-Butenenitrile 6.474 8.201 -1.726
C4H5N (E)-2-Butenenitrile 6.474 8.201 -1.726
H2Se Hydrogen selenide 3.046 4.770 -1.724
H2Se Hydrogen selenide 3.046 4.770 -1.724
H2Se Hydrogen selenide 3.046 4.770 -1.724
PF3 Phosphorus trifluoride 2.693 4.414 -1.722
PF3 Phosphorus trifluoride 2.693 4.414 -1.722
PF3 Phosphorus trifluoride 2.693 4.414 -1.722
CH3Br methyl bromide 3.895 5.610 -1.715
CH3Br methyl bromide 3.895 5.610 -1.715
SiH4 Silane 3.072 4.777 -1.706
SiH4 Silane 3.072 4.777 -1.706
SiH4 Silane 3.072 4.777 -1.706
CH3CH2NH2 Ethylamine 4.169 5.870 -1.700
CH3CH2NH2 Ethylamine 4.169 5.870 -1.700
CH3CH2NH2 Ethylamine 4.169 5.870 -1.700
CH3CHCHCH3 2-Butene, (E)- 6.203 7.880 -1.678
CH3CHCHCH3 2-Butene, (E)- 6.203 7.880 -1.677
CH3CHCHCH3 2-Butene, (E)- 6.203 7.880 -1.677
CF3Cl Methane, chlorotrifluoro- 2.974 4.650 -1.676
CF3Cl Methane, chlorotrifluoro- 2.974 4.650 -1.676
CF3Cl Methane, chlorotrifluoro- 2.974 4.650 -1.676
C2H6O2 1,2-Ethanediol 4.034 5.710 -1.676
C2H6O2 1,2-Ethanediol 4.035 5.710 -1.675
C2H6O2 1,2-Ethanediol 4.035 5.710 -1.675
Br2 Bromine diatomic 4.773 6.431 -1.658
Br2 Bromine diatomic 4.773 6.431 -1.658
HCOOC2H5 Ethyl formate 5.237 6.880 -1.643
Li Lithium atom 22.694 24.330 -1.636
Li Lithium atom 22.694 24.330 -1.636
CH2CHCHO Acrolein 4.746 6.379 -1.633
CH2CHCHO Acrolein 4.746 6.379 -1.633
CH2CHCHO Acrolein 4.746 6.379 -1.633
CH3CONH2 Acetamide 4.054 5.670 -1.616
CH3CONH2 Acetamide 4.054 5.670 -1.616
CH3CONH2 Acetamide 4.054 5.670 -1.615
CH3CH2CHO Propanal 4.747 6.350 -1.603
CH3CH2CHO Propanal 4.747 6.350 -1.603
CH3CH2CHO Propanal 4.747 6.350 -1.602
CH2FCl fluorochloromethane 2.952 4.509 -1.557
CH2FCl fluorochloromethane 2.952 4.509 -1.557
CH2FCl fluorochloromethane 2.952 4.509 -1.557
CH3COOH Acetic acid 3.597 5.149 -1.552
CH3COOH Acetic acid 3.597 5.149 -1.552
CH3COOH Acetic acid 3.597 5.149 -1.552
OCS Carbonyl sulfide 3.554 5.090 -1.536
OCS Carbonyl sulfide 3.554 5.090 -1.536
CH3COCH3 Acetone 4.738 6.270 -1.531
CH3COCH3 Acetone 4.739 6.270 -1.531
CH3COCH3 Acetone 4.739 6.270 -1.531
CH3CHOHCH3 Isopropyl alcohol 5.143 6.670 -1.527
CH3CHOHCH3 Isopropyl alcohol 5.143 6.670 -1.527
CH3CHOHCH3 Isopropyl alcohol 5.143 6.670 -1.527
C3H5Cl 1-Propene, 3-chloro- 5.877 7.400 -1.523
C3H5Cl 1-Propene, 3-chloro- 5.877 7.400 -1.523
C3H5Cl 1-Propene, 3-chloro- 5.877 7.400 -1.523
C3H7OH 1-Propanol 5.153 6.670 -1.517
C3H7OH 1-Propanol 5.153 6.670 -1.517
C3H7OH 1-Propanol 5.153 6.670 -1.517
H2S Hydrogen sulfide 2.132 3.631 -1.498
H2S Hydrogen sulfide 2.132 3.631 -1.498
H2S Hydrogen sulfide 2.132 3.631 -1.498
CH3OCH3 Dimethyl ether 3.662 5.160 -1.498
CH3OCH3 Dimethyl ether 3.662 5.160 -1.498
CH3OCH3 Dimethyl ether 3.662 5.160 -1.498
CH3Cl Methyl chloride 2.919 4.416 -1.496
CH3Cl Methyl chloride 2.920 4.416 -1.496
C2H5CN ethyl cyanide 4.755 6.240 -1.485
CH2CO Ketene 2.928 4.400 -1.472
CH2CO Ketene 2.928 4.400 -1.472
CH2CO Ketene 2.928 4.400 -1.472
CHF2Cl difluorochloromethane 2.971 4.440 -1.469
CHF2Cl difluorochloromethane 2.971 4.440 -1.469
CHF2Cl difluorochloromethane 2.971 4.440 -1.469
GeF4 Germanium tetrafluoride 2.594 4.050 -1.456
CH3OCHO methyl formate 3.598 5.050 -1.452
CH3OCHO methyl formate 3.599 5.050 -1.451
CH3OCHO methyl formate 3.599 5.050 -1.451
CH2CHCH3 Propene 4.542 5.990 -1.448
CH2CHCH3 Propene 4.542 5.990 -1.448
CH2CHCH3 Propene 4.542 5.990 -1.448
SF6 Sulfur Hexafluoride 3.053 4.490 -1.437
SF6 Sulfur Hexafluoride 3.053 4.490 -1.437
CHONH2 formamide 2.644 4.080 -1.436
CHONH2 formamide 2.644 4.080 -1.436
CHONH2 formamide 2.644 4.080 -1.436
CHONH2 formamide 2.644 4.080 -1.436
CHONH2 formamide 2.644 4.080 -1.436
CHONH2 formamide 2.644 4.080 -1.436
CH3CH2OH Ethanol 3.685 5.112 -1.428
HBr hydrogen bromide 2.188 3.616 -1.427
HBr hydrogen bromide 2.188 3.616 -1.427
CH3CH2OH Ethanol 3.685 5.112 -1.427
N(CH3)3 Trimethylamine 5.653 7.076 -1.422
N(CH3)3 Trimethylamine 5.653 7.076 -1.422
N(CH3)3 Trimethylamine 5.653 7.076 -1.422
C2N2 Cyanogen 3.623 5.015 -1.392
C2N2 Cyanogen 3.623 5.015 -1.392
Cl Chlorine atom 0.812 2.180 -1.368
Cl Chlorine atom 0.812 2.180 -1.368
N2H4 Hydrazine 2.092 3.460 -1.368
N2H4 Hydrazine 2.093 3.460 -1.367
N2H4 Hydrazine 2.093 3.460 -1.367
C2H2 Acetylene 2.121 3.487 -1.366
C2H2 Acetylene 2.121 3.487 -1.366
C3H6 Cyclopropane 4.277 5.640 -1.363
C3H6 Cyclopropane 4.277 5.640 -1.363
C3H6 Cyclopropane 4.277 5.640 -1.363
CH3NO2 Methane, nitro- 3.506 4.800 -1.294
CH3NO2 Methane, nitro- 3.506 4.800 -1.294
CH3NO2 Methane, nitro- 3.506 4.800 -1.294
HCl Hydrogen chloride 1.237 2.515 -1.278
HCl Hydrogen chloride 1.237 2.515 -1.278
CH3NHCH3 Dimethylamine 4.180 5.447 -1.267
CH3NHCH3 Dimethylamine 4.180 5.447 -1.267
CH3NHCH3 Dimethylamine 4.180 5.447 -1.267
PH3 Phosphine 2.970 4.237 -1.267
PH3 Phosphine 2.970 4.237 -1.267
PH3 Phosphine 2.970 4.237 -1.267
C2H4 Ethylene 2.943 4.188 -1.244
C2H4 Ethylene 2.944 4.188 -1.244
SO2 Sulfur dioxide 2.652 3.882 -1.230
SO2 Sulfur dioxide 2.652 3.882 -1.230
SO2 Sulfur dioxide 2.652 3.882 -1.230
CH3CF3 Ethane, 1,1,1-trifluoro- 3.171 4.400 -1.229
CH3CF3 Ethane, 1,1,1-trifluoro- 3.171 4.400 -1.229
CH3CF3 Ethane, 1,1,1-trifluoro- 3.171 4.400 -1.229
SiF4 Silicon tetrafluoride 2.101 3.319 -1.219
SiF4 Silicon tetrafluoride 2.101 3.319 -1.219
C2H4O Ethylene oxide 3.215 4.431 -1.216
C2H4O Ethylene oxide 3.215 4.431 -1.216
C2H4O Ethylene oxide 3.215 4.431 -1.216
CH2CCH2 allene 4.503 5.690 -1.187
CH2CCH2 allene 4.503 5.690 -1.187
CH2CCH2 allene 4.503 5.690 -1.187
HCOOH Formic acid 2.166 3.319 -1.153
HCOOH Formic acid 2.166 3.319 -1.153
HCOOH Formic acid 2.166 3.319 -1.153
C3H8 Propane 4.785 5.921 -1.137
C3H8 Propane 4.785 5.921 -1.137
C3H8 Propane 4.785 5.921 -1.137
PF5 Phosphorus pentafluoride 2.516 3.650 -1.134
PF5 Phosphorus pentafluoride 2.516 3.650 -1.134
PF5 Phosphorus pentafluoride 2.516 3.650 -1.134
CH3NH2 methyl amine 2.669 3.754 -1.085
CH3NH2 methyl amine 2.669 3.754 -1.084
CH3NH2 methyl amine 2.669 3.754 -1.084
CH3CH2OH Ethanol 4.030 5.112 -1.082
C5H12 Butane, 2-methyl- 7.687 8.770 -1.082
C5H12 Butane, 2-methyl- 7.687 8.770 -1.082
C5H12 Butane, 2-methyl- 7.687 8.770 -1.082
Ar Argon atom 0.595 1.664 -1.069
Ar Argon atom 0.595 1.664 -1.069
C5H8 Spiropentane 6.988 8.049 -1.061
C5H8 Spiropentane 6.988 8.049 -1.061
C5H8 Spiropentane 6.988 8.049 -1.061
CH3CN Acetonitrile 3.246 4.280 -1.034
CH3CN Acetonitrile 3.246 4.280 -1.034
CH3CN Acetonitrile 3.246 4.280 -1.034
CH3OH Methyl alcohol 2.181 3.210 -1.029
CH3OH Methyl alcohol 2.181 3.210 -1.028
CH3OH Methyl alcohol 2.181 3.210 -1.028
CH3OH Methyl alcohol 2.181 3.210 -1.028
NF3 Nitrogen trifluoride 1.782 2.810 -1.028
NF3 Nitrogen trifluoride 1.782 2.810 -1.027
NF3 Nitrogen trifluoride 1.782 2.810 -1.027
CF4 Carbon tetrafluoride 1.797 2.824 -1.027
CF4 Carbon tetrafluoride 1.797 2.824 -1.027
C3H2N2 Malononitrile 4.763 5.790 -1.026
C3H2N2 Malononitrile 4.763 5.790 -1.026
C3H2N2 Malononitrile 4.764 5.790 -1.026
CHF3 Methane, trifluoro- 1.781 2.801 -1.020
CHF3 Methane, trifluoro- 1.781 2.801 -1.020
CHF3 Methane, trifluoro- 1.781 2.801 -1.020
B Boron atom 2.022 3.030 -1.008
CH3CHOHCH3 Isopropyl alcohol 5.663 6.670 -1.007
O3 Ozone 2.095 3.079 -0.984
O3 Ozone 2.095 3.079 -0.984
O3 Ozone 2.095 3.079 -0.984
CH2F2 Methane, difluoro- 1.777 2.761 -0.983
CH2F2 Methane, difluoro- 1.777 2.761 -0.983
CH2F2 Methane, difluoro- 1.777 2.761 -0.983
N2O Nitrous oxide 2.016 2.998 -0.981
N2O Nitrous oxide 2.016 2.998 -0.981
C2H6 Ethane 3.250 4.226 -0.976
NO2 Nitrogen dioxide 1.940 2.910 -0.970
NO2 Nitrogen dioxide 1.940 2.910 -0.970
NO2 Nitrogen dioxide 1.940 2.910 -0.970
NO2 Nitrogen dioxide 1.940 2.910 -0.970
BF3 Borane, trifluoro- 1.452 2.420 -0.968
BF3 Borane, trifluoro- 1.452 2.420 -0.968
CH3CHO Acetaldehyde 3.314 4.278 -0.964
CH3CHO Acetaldehyde 3.314 4.278 -0.964
CH3CHO Acetaldehyde 3.314 4.278 -0.964
NH3 Ammonia 1.146 2.103 -0.957
NH3 Ammonia 1.146 2.103 -0.957
NH3 Ammonia 1.146 2.103 -0.957
H2CO Formaldehyde 1.829 2.770 -0.940
H2CO Formaldehyde 1.829 2.770 -0.940
H2CO Formaldehyde 1.829 2.770 -0.940
H2CO Formaldehyde 1.830 2.770 -0.940
H2CO Formaldehyde 1.830 2.770 -0.940
C2H6 Ethane 3.308 4.226 -0.918
C2H6 Ethane 3.309 4.226 -0.918
C2H6 Ethane 3.309 4.226 -0.918
HCN Hydrogen cyanide 1.702 2.593 -0.892
CO2 Carbon dioxide 1.708 2.507 -0.799
CO2 Carbon dioxide 1.708 2.507 -0.799
H2O Water 0.704 1.501 -0.797
H2O Water 0.705 1.501 -0.796
H2O Water 0.705 1.501 -0.796
B Boron atom 2.250 3.030 -0.780
CH3F Methyl fluoride 1.791 2.540 -0.749
CH3F Methyl fluoride 1.791 2.540 -0.749
CH3F Methyl fluoride 1.791 2.540 -0.749
CH3F Methyl fluoride 1.791 2.540 -0.749
C Carbon atom 1.024 1.760 -0.736
FCN Cyanogen fluoride 1.840 2.550 -0.710
FCN Cyanogen fluoride 1.840 2.550 -0.710
FCN Cyanogen fluoride 1.840 2.550 -0.710
CH4 Methane 1.800 2.448 -0.648
CH4 Methane 1.800 2.448 -0.648
C Carbon atom 1.120 1.760 -0.640
CO Carbon monoxide 1.315 1.953 -0.638
CO Carbon monoxide 1.358 1.953 -0.595
CO Carbon monoxide 1.358 1.953 -0.595
NO Nitric oxide 1.111 1.698 -0.587
O2 Oxygen diatomic 0.982 1.562 -0.579
O2 Oxygen diatomic 0.982 1.562 -0.579
O Oxygen atom 0.269 0.802 -0.533
N2 Nitrogen diatomic 1.239 1.710 -0.471
N2 Nitrogen diatomic 1.239 1.710 -0.471
O2 Oxygen diatomic 1.112 1.562 -0.450
O2 Oxygen diatomic 1.112 1.562 -0.450
O Oxygen atom 0.355 0.802 -0.447
F Fluorine atom 0.135 0.557 -0.422
F Fluorine atom 0.135 0.557 -0.422
HF Hydrogen fluoride 0.394 0.800 -0.406
HF Hydrogen fluoride 0.394 0.800 -0.406
CO Carbon monoxide 1.553 1.953 -0.400
F2 Fluorine diatomic 0.809 1.160 -0.351
F2 Fluorine diatomic 0.809 1.160 -0.351
F Fluorine atom 0.245 0.557 -0.312
Ne Neon atom 0.180 0.381 -0.201
N Nitrogen atom 1.013 1.100 -0.087
N Nitrogen atom 1.056 1.100 -0.044
C10H8 Azulene 15.495 15.520 -0.025
Be Beryllium atom 5.594 5.600 -0.006
Be Beryllium atom 5.595 5.600 -0.005
Na Sodium atom 27.615 24.110 3.505
MgO magnesium oxide 10.287 1.750 8.537
MgO magnesium oxide 10.287 1.750 8.537
CaO Calcium monoxide 23.394 2.841 20.553