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

Comparison of polarizabilities for MP2/6-311G*

species name calculated experimental difference
C4H8O2 Butanoic acid 7.318    
N2 Nitrogen diatomic -3.787 1.710 -5.497
NaLi lithium sodium 35.411 39.999 -4.588
NaLi lithium sodium 35.446 39.999 -4.553
ClF3 Chlorine trifluoride 2.947 7.483 -4.536
SiH3Cl chlorosilane 4.653 9.113 -4.461
SiH3Cl chlorosilane 4.654 9.113 -4.459
SiH3Cl chlorosilane 4.657 9.113 -4.456
CH3CHClCH2CH3 Butane, 2-chloro- 8.197 12.499 -4.302
CH3CHClCH2CH3 Butane, 2-chloro- 8.198 12.499 -4.302
ClF3 Chlorine trifluoride 3.184 7.483 -4.299
C16H10 Pyrene 25.783 29.720 -3.937
C16H10 Pyrene 25.784 29.720 -3.936
PBr3 Phosphorus tribromide 10.454 14.380 -3.926
PBr3 Phosphorus tribromide 10.454 14.380 -3.925
C6H5Br bromobenzene 10.996 14.700 -3.704
CHBr3 bromoform 8.178 11.840 -3.662
CH2ClCH2CH3 Propane, 1-chloro- 6.439 10.000 -3.561
CH2ClCH2CH3 Propane, 1-chloro- 6.497 10.000 -3.503
C14H10 Anthracene 23.310 26.700 -3.390
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.565 17.886 -3.321
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.565 17.886 -3.321
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.178 11.301 -3.123
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.178 11.301 -3.123
PCl3 Phosphorus trichloride 7.525 10.634 -3.109
TiCl4 Titanium tetrachloride 11.963 15.001 -3.038
CH2Br2 dibromomethane 5.856 8.680 -2.824
CH2Br2 dibromomethane 5.858 8.680 -2.822
SiCl4 Silane, tetrachloro- 8.495 11.269 -2.775
SiCl4 Silane, tetrachloro- 8.495 11.269 -2.775
CCl4 Carbon tetrachloride 7.239 10.002 -2.764
CCl4 Carbon tetrachloride 7.239 10.002 -2.764
CCl4 Carbon tetrachloride 7.239 10.002 -2.764
AsCl3 Arsenous trichloride 8.616 11.370 -2.755
GeCl4 Germanium Tetrachloride 9.739 12.490 -2.752
CH2ClCHCl2 1,1,2-trichloroethane 7.510 10.260 -2.750
GeCl4 Germanium Tetrachloride 9.742 12.490 -2.748
CCl3CHO trichloroacetaldehyde 7.759 10.500 -2.741
CCl3CHO trichloroacetaldehyde 7.759 10.500 -2.741
Cl2CS Thiophosgene 6.879 9.573 -2.694
Cl2CS Thiophosgene 6.881 9.573 -2.692
C5H12O 1-Pentanol 8.971 11.581 -2.610
C5H12O 1-Pentanol 8.971 11.581 -2.610
BBr3 Boron tribromide 8.792 11.351 -2.559
BBr3 Boron tribromide 8.792 11.351 -2.559
C14H10 Phenanthrene 22.248 24.779 -2.531
BCl3 Borane, trichloro- 6.194 8.700 -2.506
BCl3 Borane, trichloro- 6.195 8.700 -2.505
CFCl3 Trichloromonofluoromethane 5.797 8.249 -2.452
CFCl3 Trichloromonofluoromethane 5.798 8.249 -2.452
CH3CCl3 Ethane, 1,1,1-trichloro- 7.669 10.120 -2.451
CH3CCl3 Ethane, 1,1,1-trichloro- 7.669 10.120 -2.451
CHClCCl2 Trichloroethylene 7.345 9.751 -2.406
C2H3Br vinyl bromide 5.184 7.590 -2.406
CHClCCl2 Trichloroethylene 7.345 9.751 -2.405
CHCl3 Chloroform 5.744 8.129 -2.385
CHCl3 Chloroform 5.745 8.129 -2.384
(CH3)3CC(CH3)3 tetramethylbutane 13.241 15.610 -2.368
(CH3)3CC(CH3)3 tetramethylbutane 13.242 15.610 -2.368
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.033 8.401 -2.368
CH2Cl2 Methylene chloride 4.301 6.659 -2.359
CH2Cl2 Methylene chloride 4.301 6.659 -2.358
CH2Cl2 Methylene chloride 4.303 6.659 -2.356
HI Hydrogen iodide 3.110 5.453 -2.344
HCCCl Chloroacetylene 3.776 6.070 -2.294
HCCCl Chloroacetylene 3.776 6.070 -2.294
CH2CHCHCH2 1,3-Butadiene 6.593 8.881 -2.288
CH2CHCHCH2 1,3-Butadiene 6.594 8.881 -2.287
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.754 8.030 -2.276
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.755 8.030 -2.275
Br2 Bromine diatomic 4.159 6.431 -2.273
CH3I methyl iodide 5.064 7.325 -2.261
CHFCl2 fluorodichloromethane 4.376 6.611 -2.235
CH3CHBrCH3 i-propyl bromide 7.368 9.600 -2.232
CH3CHBrCH3 i-propyl bromide 7.369 9.600 -2.231
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.944 8.150 -2.206
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.944 8.150 -2.206
CS2 Carbon disulfide 6.547 8.749 -2.201
CS2 Carbon disulfide 6.547 8.749 -2.201
CS2 Carbon disulfide 6.548 8.749 -2.201
C10H8 naphthalene 15.226 17.400 -2.174
C5H11Cl Pentane, 1-chloro- 9.871 12.000 -2.129
C5H11Cl Pentane, 1-chloro- 9.872 12.000 -2.128
C10H22 Decane 16.979 19.100 -2.120
C6H5CHCH2 Styrene 12.291 14.409 -2.119
C9H20 Nonane 15.280 17.370 -2.090
C6H5OCH3 Anisole 11.035 13.100 -2.065
C6H5CHO benzaldehyde 10.741 12.800 -2.059
CCl2O Phosgene 4.735 6.790 -2.054
CCl2O Phosgene 4.736 6.790 -2.054
Cl2 Chlorine diatomic 2.558 4.610 -2.052
Cl2 Chlorine diatomic 2.559 4.610 -2.051
Cl2 Chlorine diatomic 2.559 4.610 -2.051
NO2 Nitrogen dioxide 0.871 2.910 -2.039
NO2 Nitrogen dioxide 0.871 2.910 -2.039
NO2 Nitrogen dioxide 0.872 2.910 -2.038
NO2 Nitrogen dioxide 0.875 2.910 -2.035
CH2CCl2 Ethene, 1,1-dichloro- 5.840 7.830 -1.990
CF2Cl2 difluorodichloromethane 4.381 6.370 -1.990
CH2CCl2 Ethene, 1,1-dichloro- 5.841 7.830 -1.989
CF2Cl2 difluorodichloromethane 4.382 6.370 -1.988
CF2Cl2 difluorodichloromethane 4.383 6.370 -1.988
C2H3Cl Ethene, chloro- 4.427 6.410 -1.983
C2H3Cl Ethene, chloro- 4.428 6.410 -1.983
CH3CHCl2 Ethane, 1,1-dichloro- 6.182 8.161 -1.978
BrCN Cyanogen bromide 3.880 5.824 -1.943
BrCN Cyanogen bromide 3.881 5.824 -1.943
C6H15N triethylamine 11.441 13.380 -1.939
C6H15N triethylamine 11.441 13.380 -1.939
CH3Br methyl bromide 3.715 5.610 -1.895
CH3Br methyl bromide 3.715 5.610 -1.895
C6H4O2 parabenzoquinone 9.338 11.229 -1.891
C6H4Cl2 1,3-dichlorobenzene 11.848 13.729 -1.881
BeH2 beryllium dihydride 2.459 4.340 -1.881
BeH2 beryllium dihydride 2.460 4.340 -1.880
BeH2 beryllium dihydride 2.460 4.340 -1.880
C24H12 Coronene 40.631 42.499 -1.869
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.159 8.000 -1.842
CF3Br Bromotrifluoromethane 3.809 5.650 -1.841
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.700 6.499 -1.799
CH3CH2Cl Ethyl chloride 4.792 6.590 -1.798
CH3CH2Cl Ethyl chloride 4.794 6.590 -1.796
CH3SCH3 Dimethyl sulfide 5.767 7.550 -1.783
CH3SCH3 Dimethyl sulfide 5.767 7.550 -1.783
CH3SCH3 Dimethyl sulfide 5.768 7.550 -1.782
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.723 6.499 -1.776
CH3CH2CH2Br n-propyl bromide 7.303 9.070 -1.767
CH3CH2CH2Br n-propyl bromide 7.303 9.070 -1.767
C2H4S Thiirane 5.180 6.910 -1.730
C2H4S Thiirane 5.180 6.910 -1.730
C2H4S Thiirane 5.180 6.910 -1.730
HBr hydrogen bromide 1.893 3.616 -1.723
C6H12 hex-1-ene 9.929 11.650 -1.721
C2H6O2S Dimethyl sulfone 6.681 8.401 -1.720
C2H6O2S Dimethyl sulfone 6.681 8.401 -1.719
C2H6O2S Dimethyl sulfone 6.681 8.401 -1.719
C2H5Br Ethyl bromide 5.564 7.280 -1.716
C2H5Br Ethyl bromide 5.564 7.280 -1.716
C6H5Cl chlorobenzene 10.148 11.861 -1.713
C6H5OH phenol 9.197 10.909 -1.712
C3H8O2 Methane, dimethoxy- 6.017 7.700 -1.683
O3 Ozone 1.399 3.079 -1.680
O3 Ozone 1.399 3.079 -1.680
C3F8 perfluoropropane 4.854 6.525 -1.670
C6H5F Fluorobenzene 8.531 10.200 -1.669
C6H5F Fluorobenzene 8.531 10.200 -1.669
C5H12 Propane, 2,2-dimethyl- 8.573 10.240 -1.667
C5H12 Propane, 2,2-dimethyl- 8.574 10.240 -1.666
C6H10 1-Hexyne 9.237 10.900 -1.663
CH2ClCH2OH 2-Chloroethanol 5.217 6.880 -1.663
C6H10 1-Hexyne 9.238 10.900 -1.662
C8H18 Octane 13.586 15.239 -1.653
Si2H6 disilane 7.763 9.410 -1.647
Si2H6 disilane 7.763 9.410 -1.647
Si2H6 disilane 7.770 9.410 -1.640
H2Se Hydrogen selenide 3.143 4.770 -1.627
H2Se Hydrogen selenide 3.143 4.770 -1.627
H2Se Hydrogen selenide 3.143 4.770 -1.627
CH3CH2SH ethanethiol 5.754 7.380 -1.625
CH3CH2SH ethanethiol 5.754 7.380 -1.625
CH3CH2SH ethanethiol 5.755 7.380 -1.625
C5H5N Pyridine 7.873 9.493 -1.620
C5H5N Pyridine 7.874 9.493 -1.619
PF3 Phosphorus trifluoride 2.801 4.414 -1.613
PF3 Phosphorus trifluoride 2.801 4.414 -1.613
C6H5NH2 aniline 9.970 11.581 -1.611
CF3Cl Methane, chlorotrifluoro- 3.047 4.650 -1.603
CF3Cl Methane, chlorotrifluoro- 3.048 4.650 -1.602
CF3Cl Methane, chlorotrifluoro- 3.049 4.650 -1.601
C5H10 2-Pentene, (E)- 8.245 9.839 -1.595
C5H10 2-Pentene, (E)- 8.245 9.839 -1.595
CH3CH2CH2CN Butanenitrile 6.814 8.400 -1.586
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.304 9.879 -1.576
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.304 9.879 -1.575
CHCCH2CH3 1-Butyne 5.848 7.410 -1.562
C6H12 Cyclohexane 9.439 11.000 -1.561
C2H8N2 Ethylenediamine 5.641 7.200 -1.559
C5H12O Propane, 1-ethoxy- 9.129 10.680 -1.550
C5H12O Propane, 1-ethoxy- 9.131 10.680 -1.548
CH3CH2SH ethanethiol 5.843 7.380 -1.537
C4H4N2O2 Uracil 8.555 10.090 -1.535
C4H5N Pyrrole 6.409 7.940 -1.530
C4H5N Pyrrole 6.409 7.940 -1.530
C4H5N Pyrrole 6.410 7.940 -1.530
C6H10O cyclohexanone 9.535 11.061 -1.525
C5H10O 3-Pentanone 8.413 9.930 -1.517
C5H10O 3-Pentanone 8.413 9.930 -1.517
C5H10O 3-Pentanone 8.413 9.930 -1.517
CHOCHCHCH3 2-Butenal 6.987 8.500 -1.513
CHOCHCHCH3 2-Butenal 6.987 8.500 -1.512
C3H7OC3H7 di-n-propyl ether 10.712 12.219 -1.507
C3H8O2 Methane, dimethoxy- 6.204 7.700 -1.496
C4H4O Furan 5.736 7.230 -1.494
C4H4O Furan 5.736 7.230 -1.494
C4H4O Furan 5.737 7.230 -1.493
CH2CHCH2CH2CH3 1-pentene 8.162 9.650 -1.488
CH3CCCH3 2-Butyne 5.994 7.480 -1.486
CH3CCCH3 2-Butyne 5.994 7.480 -1.486
Cl Chlorine atom 0.702 2.180 -1.478
Cl Chlorine atom 0.702 2.180 -1.478
CH2FCl fluorochloromethane 3.032 4.509 -1.477
C7H16 heptane 11.898 13.371 -1.473
C4H10O Methyl propyl ether 7.389 8.860 -1.471
C6H5CH3 toluene 10.391 11.861 -1.470
C6H12 Cyclohexane 9.537 11.000 -1.463
C6H12 Cyclohexane 9.537 11.000 -1.463
CH3CH(NH2)CH3 2-Propanamine 6.308 7.769 -1.461
CH3CH(NH2)CH3 2-Propanamine 6.309 7.769 -1.461
C6H5NO2 Nitrobenzene 10.800 12.259 -1.459
CH2CHCHO Acrolein 4.928 6.379 -1.452
C5H10O 2-Pentanone 8.479 9.930 -1.451
C3H4N2 1H-Pyrazole 5.784 7.230 -1.446
C3H4N2 1H-Pyrazole 5.784 7.230 -1.446
H2S Hydrogen sulfide 2.188 3.631 -1.442
H2S Hydrogen sulfide 2.188 3.631 -1.442
H2S Hydrogen sulfide 2.189 3.631 -1.442
H2S Hydrogen sulfide 2.189 3.631 -1.442
CH3CCH propyne 4.114 5.550 -1.436
CH3CCH propyne 4.114 5.550 -1.436
CH3CCH propyne 4.114 5.550 -1.436
NH2CH2CH2CH3 1-Propanamine 6.265 7.700 -1.435
CH3Cl Methyl chloride 2.985 4.416 -1.431
CH3Cl Methyl chloride 2.985 4.416 -1.431
CH3Cl Methyl chloride 2.987 4.416 -1.429
CH3Cl Methyl chloride 2.987 4.416 -1.429
C3H7OC3H7 di-n-propyl ether 10.798 12.219 -1.421
C3H7OC3H7 di-n-propyl ether 10.798 12.219 -1.421
C3H8O3 1,2,3-Propanetriol 6.439 7.860 -1.421
CH3SOCH3 Dimethyl sulfoxide 6.549 7.969 -1.421
C3H8O3 1,2,3-Propanetriol 6.439 7.860 -1.421
C6H6 Benzene 8.539 9.959 -1.420
C6H6 Benzene 8.539 9.959 -1.420
C6H6 Benzene 8.539 9.959 -1.420
C6H14 Hexane 10.218 11.630 -1.412
C6H14 Hexane 10.218 11.630 -1.412
C4H2 Diacetylene 5.402 6.811 -1.408
C4H6O2 2,3-Butanedione 6.795 8.201 -1.406
CH2CHCH2CH2CH3 1-pentene 8.245 9.650 -1.405
N2O4 Dinitrogen tetroxide 5.094 6.495 -1.401
N2O4 Dinitrogen tetroxide 5.095 6.495 -1.400
C3H5Cl 1-Propene, 3-chloro- 6.001 7.400 -1.399
C4H2 Diacetylene 5.412 6.811 -1.398
C4H2 Diacetylene 5.412 6.811 -1.398
C4H2 Diacetylene 5.412 6.811 -1.398
C5H11N Piperidine 8.932 10.320 -1.388
CHF2Cl difluorochloromethane 3.060 4.440 -1.380
CH3COCH2CH3 2-Butanone 6.825 8.190 -1.365
CH3COCH2CH3 2-Butanone 6.825 8.190 -1.365
C5H8O Cyclopentanone 7.886 9.250 -1.363
C4H4S Thiophene 7.659 9.010 -1.350
C4H4S Thiophene 7.659 9.010 -1.350
C12H10 biphenyl 18.300 19.640 -1.340
C3H4N2 1H-Imidazole 5.752 7.090 -1.338
C3H4N2 1H-Imidazole 5.752 7.090 -1.338
C5H12 Pentane 8.548 9.879 -1.332
CH3CH2COOH Propanoic Acid 5.629 6.960 -1.331
C5H12 Pentane 8.549 9.879 -1.331
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.550 7.880 -1.330
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.551 7.880 -1.330
CH3CH2COOH Propanoic Acid 5.630 6.960 -1.330
CH2CHCHO Acrolein 5.055 6.379 -1.324
CH2CHCHO Acrolein 5.055 6.379 -1.324
C3H7NO dimethylformamide 6.489 7.809 -1.320
C5H11N Piperidine 8.999 10.320 -1.320
C4H5N (E)-2-Butenenitrile 6.881 8.201 -1.320
SF6 Sulfur Hexafluoride 3.171 4.490 -1.319
SF6 Sulfur Hexafluoride 3.171 4.490 -1.319
SF6 Sulfur Hexafluoride 3.171 4.490 -1.319
C4H4O2 2-Oxetanone, 4-methylene- 6.681 8.000 -1.319
C4H5N (E)-2-Butenenitrile 6.881 8.201 -1.319
CHOCH2CH2CH3 Butanal 6.861 8.180 -1.319
C4H4O2 2-Oxetanone, 4-methylene- 6.682 8.000 -1.319
CHOCH2CH2CH3 Butanal 6.862 8.180 -1.318
C2F6 hexafluoroethane 3.352 4.668 -1.316
C2F6 hexafluoroethane 3.352 4.668 -1.316
OCS Carbonyl sulfide 3.781 5.090 -1.309
OCS Carbonyl sulfide 3.782 5.090 -1.309
OCS Carbonyl sulfide 3.782 5.090 -1.308
C3H7ONO Propyl nitrite 7.195 8.500 -1.305
CF3CHF2 pentafluoroethane 3.338 4.623 -1.286
C2H6O2 1,2-Ethanediol 4.427 5.710 -1.283
C5H10 Cyclopentane 7.895 9.170 -1.275
C5H10 Cyclopentane 7.895 9.170 -1.275
C5H10 Cyclopentane 7.895 9.170 -1.275
CH2CHCH2CH3 1-Butene 6.558 7.830 -1.272
HCl Hydrogen chloride 1.244 2.515 -1.271
HCl Hydrogen chloride 1.244 2.515 -1.271
HCl Hydrogen chloride 1.244 2.515 -1.271
HCl Hydrogen chloride 1.244 2.515 -1.270
As4 Arsenic tetramer 16.031 17.293 -1.262
As4 Arsenic tetramer 16.031 17.293 -1.262
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.790 8.049 -1.260
CH3CH2NH2 Ethylamine 4.610 5.870 -1.260
C4H10O 1-Butanol 7.311 8.570 -1.259
C4H10O 1-Butanol 7.311 8.570 -1.259
C4H10O 1-Butanol 7.311 8.570 -1.258
C4H10O 2-Butanol, (.+/-.)- 7.312 8.570 -1.258
C4H10O 2-Butanol, (.+/-.)- 7.312 8.570 -1.258
C4H10O Ethoxy ethane 7.473 8.730 -1.257
GeF4 Germanium tetrafluoride 2.793 4.050 -1.257
GeF4 Germanium tetrafluoride 2.793 4.050 -1.257
C4H10O Ethoxy ethane 7.473 8.730 -1.257
C4H10O Ethoxy ethane 7.474 8.730 -1.256
C10H16 adamantane 14.681 15.930 -1.249
C4H8O2 Ethyl acetate 7.377 8.620 -1.242
CH3CHCHCH3 2-Butene, (E)- 6.645 7.880 -1.236
CH3CHCHCH3 2-Butene, (E)- 6.645 7.880 -1.236
C3H7ONO Propyl nitrite 7.266 8.500 -1.234
C3H7ONO Propyl nitrite 7.266 8.500 -1.234
C4H8O2 1,4-Dioxane 7.198 8.430 -1.232
CH3CH2NH2 Ethylamine 4.640 5.870 -1.230
C4H8O2 1,4-Dioxane 7.201 8.430 -1.229
C2H5SC2H5 Diethyl sulfide 9.335 10.549 -1.214
C2H5SC2H5 Diethyl sulfide 9.335 10.549 -1.214
CF3CH2F 1,1,1,2-tetrafluoroethane 3.344 4.549 -1.205
CH3SH Methanethiol 3.982 5.186 -1.205
CH3SH Methanethiol 3.982 5.186 -1.205
CH3SH Methanethiol 3.982 5.186 -1.204
AsH3 Arsine 4.280 5.468 -1.188
CH3CH2CH2CH3 Butane 6.841 8.020 -1.179
CH3COOCH3 methyl acetate 5.634 6.811 -1.177
C2N2 Cyanogen 3.839 5.015 -1.176
C2N2 Cyanogen 3.839 5.015 -1.176
C2N2 Cyanogen 3.839 5.015 -1.176
SiH4 Silane 3.605 4.777 -1.172
SiH4 Silane 3.605 4.777 -1.172
SiH4 Silane 3.608 4.777 -1.170
N2H4 Hydrazine 2.295 3.460 -1.166
N2H4 Hydrazine 2.295 3.460 -1.166
N2H4 Hydrazine 2.295 3.460 -1.165
C2H2 Acetylene 2.322 3.487 -1.165
C2H2 Acetylene 2.322 3.487 -1.164
C2H2 Acetylene 2.322 3.487 -1.164
C3H6O3 1,3,5-Trioxane 5.856 7.020 -1.163
C3H6O3 1,3,5-Trioxane 5.856 7.020 -1.163
Ar Argon atom 0.504 1.664 -1.160
CH3COOCH3 methyl acetate 5.655 6.811 -1.156
C5H9N Propanenitrile, 2,2-dimethyl- 8.446 9.591 -1.145
CH2CHCH3 Propene 4.845 5.990 -1.145
CH2CHCH3 Propene 4.845 5.990 -1.145
CH2CHCH3 Propene 4.845 5.990 -1.145
C5H9N Propanenitrile, 2,2-dimethyl- 8.447 9.591 -1.144
HCOOC2H5 Ethyl formate 5.742 6.880 -1.138
CH3OCH3 Dimethyl ether 4.029 5.160 -1.130
CH3OCH3 Dimethyl ether 4.030 5.160 -1.130
CH3CH2CHO Propanal 5.221 6.350 -1.129
CH3OCH3 Dimethyl ether 4.032 5.160 -1.128
CH3CH2CH2CH3 Butane 6.894 8.020 -1.126
CH3CH2CH2CH3 Butane 6.894 8.020 -1.126
CH2CO Ketene 3.283 4.400 -1.116
CH2CO Ketene 3.283 4.400 -1.116
CH2CO Ketene 3.285 4.400 -1.115
CH3COOH Acetic acid 4.041 5.149 -1.108
CH3COOH Acetic acid 4.041 5.149 -1.108
C2H5CN ethyl cyanide 5.133 6.240 -1.108
C2H5CN ethyl cyanide 5.133 6.240 -1.107
CH3CH(CH3)CH3 Isobutane 6.908 8.009 -1.101
CH3CH(CH3)CH3 Isobutane 6.908 8.009 -1.101
CH3CH(CH3)CH3 Isobutane 6.909 8.009 -1.101
C2H4 Ethylene 3.101 4.188 -1.086
C2H4 Ethylene 3.102 4.188 -1.085
C2H4 Ethylene 3.102 4.188 -1.085
C2H4 Ethylene 3.102 4.188 -1.085
C3F6 hexafluoropropene 4.754 5.838 -1.084
CH3CH2OH Ethanol 4.034 5.112 -1.079
CH3CH2OH Ethanol 4.034 5.112 -1.078
CH3CH2OH Ethanol 4.034 5.112 -1.078
SiF4 Silicon tetrafluoride 2.262 3.319 -1.058
SiF4 Silicon tetrafluoride 2.262 3.319 -1.058
NF3 Nitrogen trifluoride 1.753 2.810 -1.056
NF3 Nitrogen trifluoride 1.753 2.810 -1.056
NF3 Nitrogen trifluoride 1.754 2.810 -1.056
CH3CONH2 Acetamide 4.646 5.670 -1.023
CH3CONH2 Acetamide 4.646 5.670 -1.023
CH3OCHO methyl formate 4.027 5.050 -1.023
CH3OCHO methyl formate 4.028 5.050 -1.023
CH3COCH3 Acetone 5.250 6.270 -1.020
CH3COCH3 Acetone 5.250 6.270 -1.020
CH3COCH3 Acetone 5.251 6.270 -1.018
CH3NO2 Methane, nitro- 3.784 4.800 -1.016
CH3NO2 Methane, nitro- 3.784 4.800 -1.016
C3H7OH 1-Propanol 5.654 6.670 -1.015
CH3CF3 Ethane, 1,1,1-trifluoro- 3.385 4.400 -1.015
CH3CF3 Ethane, 1,1,1-trifluoro- 3.385 4.400 -1.014
C3H7OH 1-Propanol 5.661 6.670 -1.009
CH2CCH2 allene 4.682 5.690 -1.008
CH2CCH2 allene 4.682 5.690 -1.008
CH2CCH2 allene 4.682 5.690 -1.008
CHONH2 formamide 3.077 4.080 -1.002
CHONH2 formamide 3.077 4.080 -1.002
PF5 Phosphorus pentafluoride 2.651 3.650 -0.999
PF5 Phosphorus pentafluoride 2.651 3.650 -0.999
PF5 Phosphorus pentafluoride 2.651 3.650 -0.999
CHONH2 formamide 3.088 4.080 -0.992
C3H6 Cyclopropane 4.648 5.640 -0.992
C3H6 Cyclopropane 4.648 5.640 -0.992
C3H6 Cyclopropane 4.648 5.640 -0.992
CH3CHOHCH3 Isopropyl alcohol 5.703 6.670 -0.966
C2H4O Ethylene oxide 3.467 4.431 -0.964
C2H4O Ethylene oxide 3.469 4.431 -0.962
C2H4O Ethylene oxide 3.469 4.431 -0.962
CF4 Carbon tetrafluoride 1.863 2.824 -0.962
CF4 Carbon tetrafluoride 1.863 2.824 -0.961
CH3CHOHCH3 Isopropyl alcohol 5.715 6.670 -0.955
SO2 Sulfur dioxide 2.933 3.882 -0.950
SO2 Sulfur dioxide 2.933 3.882 -0.949
SO2 Sulfur dioxide 2.933 3.882 -0.949
F2SO Thionyl Fluoride 2.978 3.927 -0.949
F2SO Thionyl Fluoride 2.979 3.927 -0.948
CHF3 Methane, trifluoro- 1.858 2.801 -0.943
CHF3 Methane, trifluoro- 1.859 2.801 -0.942
CHF3 Methane, trifluoro- 1.859 2.801 -0.942
P4 Phosphorus tetramer 12.653 13.589 -0.935
CH2F2 Methane, difluoro- 1.847 2.761 -0.914
CH3COCH3 Acetone 5.357 6.270 -0.913
CH2F2 Methane, difluoro- 1.848 2.761 -0.913
CH2F2 Methane, difluoro- 1.848 2.761 -0.912
PH3 Phosphine 3.332 4.237 -0.905
PH3 Phosphine 3.333 4.237 -0.904
PH3 Phosphine 3.333 4.237 -0.904
PH3 Phosphine 3.333 4.237 -0.904
CH3OH Methyl alcohol 2.351 3.210 -0.859
CH3OH Methyl alcohol 2.351 3.210 -0.859
HCOOH Formic acid 2.468 3.319 -0.851
HCOOH Formic acid 2.468 3.319 -0.851
HCOOH Formic acid 2.468 3.319 -0.851
C6F6 hexafluorobenzene 8.734 9.580 -0.846
CH3NH2 methyl amine 2.910 3.754 -0.844
CH3NH2 methyl amine 2.910 3.754 -0.844
CH3NH2 methyl amine 2.910 3.754 -0.844
CH3NH2 methyl amine 2.910 3.754 -0.843
CH3NHCH3 Dimethylamine 4.605 5.447 -0.842
CH3NHCH3 Dimethylamine 4.606 5.447 -0.842
SO3 Sulfur trioxide 3.466 4.297 -0.831
SO3 Sulfur trioxide 3.466 4.297 -0.831
H2CO Formaldehyde 1.952 2.770 -0.817
H2CO Formaldehyde 1.952 2.770 -0.817
H2CO Formaldehyde 1.953 2.770 -0.817
NH3 Ammonia 1.286 2.103 -0.817
HCOOH Formic acid 2.502 3.319 -0.817
NH3 Ammonia 1.286 2.103 -0.817
NH3 Ammonia 1.286 2.103 -0.817
NH3 Ammonia 1.287 2.103 -0.816
H2CO Formaldehyde 1.954 2.770 -0.816
O2 Oxygen diatomic 0.754 1.562 -0.808
O2 Oxygen diatomic 0.754 1.562 -0.808
O2 Oxygen diatomic 0.755 1.562 -0.807
O2 Oxygen diatomic 0.756 1.562 -0.806
O2 Oxygen diatomic 0.756 1.562 -0.806
O2 Oxygen diatomic 0.756 1.562 -0.806
CH3CN Acetonitrile 3.483 4.280 -0.797
CH3CN Acetonitrile 3.483 4.280 -0.797
CH3CN Acetonitrile 3.484 4.280 -0.795
NO Nitric oxide 0.911 1.698 -0.787
NO Nitric oxide 0.911 1.698 -0.787
NO Nitric oxide 0.911 1.698 -0.787
N2O Nitrous oxide 2.214 2.998 -0.784
N2O Nitrous oxide 2.214 2.998 -0.784
N2O Nitrous oxide 2.214 2.998 -0.784
N2O Nitrous oxide 2.215 2.998 -0.783
HCN Hydrogen cyanide 1.821 2.593 -0.772
HCN Hydrogen cyanide 1.821 2.593 -0.772
HCN Hydrogen cyanide 1.821 2.593 -0.772
HCN Hydrogen cyanide 1.822 2.593 -0.772
BF3 Borane, trifluoro- 1.673 2.420 -0.747
BF3 Borane, trifluoro- 1.673 2.420 -0.747
H2O Water 0.764 1.501 -0.737
H2O Water 0.765 1.501 -0.737
H2O Water 0.765 1.501 -0.736
N(CH3)3 Trimethylamine 6.341 7.076 -0.735
C3H2N2 Malononitrile 5.076 5.790 -0.714
C3H2N2 Malononitrile 5.078 5.790 -0.711
C Carbon atom 1.052 1.760 -0.708
C Carbon atom 1.052 1.760 -0.708
C2H6 Ethane 3.518 4.226 -0.708
C3H8 Propane 5.243 5.921 -0.678
C3H8 Propane 5.243 5.921 -0.678
C3H8 Propane 5.244 5.921 -0.678
CH3F Methyl fluoride 1.868 2.540 -0.672
CH3F Methyl fluoride 1.868 2.540 -0.672
CH3F Methyl fluoride 1.869 2.540 -0.671
C2H5F fluoroethane 3.515 4.164 -0.649
C2H6 Ethane 3.584 4.226 -0.642
C2H6 Ethane 3.584 4.226 -0.642
C2H6 Ethane 3.584 4.226 -0.642
N Nitrogen atom 0.477 1.100 -0.623
CH3CHO Acetaldehyde 3.660 4.278 -0.619
CH3CHO Acetaldehyde 3.660 4.278 -0.618
CH3CHO Acetaldehyde 3.660 4.278 -0.618
B2H6 Diborane 4.511 5.115 -0.604
B2H6 Diborane 4.511 5.115 -0.604
CO Carbon monoxide 1.370 1.953 -0.583
CO Carbon monoxide 1.370 1.953 -0.583
F2 Fluorine diatomic 0.593 1.160 -0.568
F2 Fluorine diatomic 0.593 1.160 -0.568
F2 Fluorine diatomic 0.593 1.160 -0.567
FCN Cyanogen fluoride 1.986 2.550 -0.564
CO2 Carbon dioxide 1.963 2.507 -0.545
CO2 Carbon dioxide 1.963 2.507 -0.545
CO2 Carbon dioxide 1.963 2.507 -0.545
CO2 Carbon dioxide 1.963 2.507 -0.545
CH4 Methane 1.920 2.448 -0.528
CH4 Methane 1.920 2.448 -0.528
CH4 Methane 1.920 2.448 -0.528
CH4 Methane 1.920 2.448 -0.528
O Oxygen atom 0.288 0.802 -0.514
N Nitrogen atom 0.604 1.100 -0.496
N2 Nitrogen diatomic 1.257 1.710 -0.453
N2 Nitrogen diatomic 1.257 1.710 -0.453
N2 Nitrogen diatomic 1.257 1.710 -0.453
N2 Nitrogen diatomic 1.257 1.710 -0.453
HF Hydrogen fluoride 0.353 0.800 -0.447
HF Hydrogen fluoride 0.353 0.800 -0.447
HF Hydrogen fluoride 0.353 0.800 -0.447
HF Hydrogen fluoride 0.353 0.800 -0.447
CO Carbon monoxide 1.524 1.953 -0.429
CO Carbon monoxide 1.524 1.953 -0.429
CO Carbon monoxide 1.524 1.953 -0.429
F Fluorine atom 0.148 0.557 -0.409
F Fluorine atom 0.148 0.557 -0.409
GeH4 Germane 4.383 4.770 -0.387
GeH4 Germane 4.385 4.770 -0.385
GeH4 Germane 4.385 4.770 -0.385
C5H8 Spiropentane 7.672 8.049 -0.377
Ne Neon atom 0.081 0.381 -0.300
Ne Neon atom 0.081 0.381 -0.300
C5H12 Butane, 2-methyl- 8.508 8.770 -0.261
C5H12 Butane, 2-methyl- 8.508 8.770 -0.261
B3N3H6 borazine 8.075 8.000 0.074
Be Beryllium atom 6.000 5.600 0.400
Be Beryllium atom 6.000 5.600 0.400
MgO magnesium oxide 2.159 1.750 0.409
MgO magnesium oxide 2.163 1.750 0.412
C10H8 Azulene 16.978 15.520 1.458
Li Lithium atom 31.673 24.330 7.343
Li Lithium atom 31.673 24.330 7.343
Na Sodium atom 35.059 24.110 10.949
CaO Calcium monoxide 15.235 2.841 12.395