National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

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XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.G.11.

Comparison of polarizabilities for MP2=FULL/6-311G*

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	7.303
N2	Nitrogen diatomic	-3.892	1.710	-5.602
NaLi	lithium sodium	34.575	39.999	-5.424
ClF3	Chlorine trifluoride	2.940	7.483	-4.544
SiH3Cl	chlorosilane	4.666	9.113	-4.448
ClF3	Chlorine trifluoride	3.173	7.483	-4.310
C16H10	Pyrene	25.725	29.720	-3.995
PBr3	Phosphorus tribromide	10.410	14.380	-3.970
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	14.586	17.886	-3.300
CH2Br2	dibromomethane	5.831	8.680	-2.849
CCl4	Carbon tetrachloride	7.240	10.002	-2.763
AsCl3	Arsenous trichloride	8.622	11.370	-2.748
CCl3CHO	trichloroacetaldehyde	7.755	10.500	-2.745
GeCl4	Germanium Tetrachloride	9.785	12.490	-2.706
Cl2CS	Thiophosgene	6.883	9.573	-2.690
BBr3	Boron tribromide	8.749	11.351	-2.602
BCl3	Borane, trichloro-	6.202	8.700	-2.498
(CH3)3CC(CH3)3	tetramethylbutane	13.212	15.610	-2.397
CHCl3	Chloroform	5.745	8.129	-2.384
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	6.029	8.401	-2.372
CH2Cl2	Methylene chloride	4.300	6.659	-2.359
HCCCl	Chloroacetylene	3.775	6.070	-2.294
CH3CHBrCH3	i-propyl bromide	7.346	9.600	-2.254
C10H8	naphthalene	15.190	17.400	-2.209
CS2	Carbon disulfide	6.546	8.749	-2.203
NO2	Nitrogen dioxide	0.743	2.910	-2.168
NO2	Nitrogen dioxide	0.745	2.910	-2.166
CSe2	Carbon diselenide	9.109	11.269	-2.160
C10H22	Decane	16.940	19.100	-2.160
C9H20	Nonane	15.245	17.370	-2.125
Cl2	Chlorine diatomic	2.560	4.610	-2.050
CH2ClCH2Cl	Ethane, 1,2-dichloro-	5.983	8.000	-2.018
CF2Cl2	difluorodichloromethane	4.381	6.370	-1.990
P	Phosphorus atom	1.661	3.630	-1.969
C6H15N	triethylamine	11.418	13.380	-1.962
BrCN	Cyanogen bromide	3.868	5.824	-1.955
CH3Br	methyl bromide	3.701	5.610	-1.909
C6H4Cl2	1,3-dichlorobenzene	11.832	13.729	-1.897
BeH2	beryllium dihydride	2.461	4.340	-1.879
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.695	6.499	-1.804
CH3CH2CH2Br	n-propyl bromide	7.279	9.070	-1.791
CH3SCH3	Dimethyl sulfide	5.761	7.550	-1.789
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.718	6.499	-1.781
C6H12	hex-1-ene	9.909	11.650	-1.741
C2H5Br	Ethyl bromide	5.543	7.280	-1.737
C2H4S	Thiirane	5.173	6.910	-1.737
C2H6O2S	Dimethyl sulfone	6.669	8.401	-1.732
C6H5F	Fluorobenzene	8.513	10.200	-1.687
O3	Ozone	1.401	3.079	-1.678
CH2ClCH2OH	2-Chloroethanol	5.212	6.880	-1.669
H2Se	Hydrogen selenide	3.129	4.770	-1.641
H2Se	Hydrogen selenide	3.129	4.770	-1.641
Si2H6	disilane	7.774	9.410	-1.635
CH3CH2SH	ethanethiol	5.748	7.380	-1.632
CF3Cl	Methane, chlorotrifluoro-	3.045	4.650	-1.605
CH3CH2CH2CN	Butanenitrile	6.801	8.400	-1.599
CHCCH2CH3	1-Butyne	5.838	7.410	-1.572
CH3CH2SH	ethanethiol	5.836	7.380	-1.543
C4H5N	Pyrrole	6.397	7.940	-1.542
C5H10O	3-Pentanone	8.395	9.930	-1.535
C4H4O	Furan	5.727	7.230	-1.503
C4H10O	Methyl propyl ether	7.375	8.860	-1.485
Cl	Chlorine atom	0.703	2.180	-1.477
Cl	Chlorine atom	0.703	2.180	-1.477
As4	Arsenic tetramer	15.822	17.293	-1.471
CH2CHCHO	Acrolein	4.921	6.379	-1.459
NH2CH2CH2CH3	1-Propanamine	6.252	7.700	-1.447
C3H7OC3H7	di-n-propyl ether	10.776	12.219	-1.443
CH3CCH	propyne	4.108	5.550	-1.442
H2S	Hydrogen sulfide	2.190	3.631	-1.441
H2S	Hydrogen sulfide	2.190	3.631	-1.440
C6H6	Benzene	8.521	9.959	-1.438
CH3Cl	Methyl chloride	2.984	4.416	-1.432
CH3SOCH3	Dimethyl sulfoxide	6.538	7.969	-1.431
CH3Cl	Methyl chloride	2.985	4.416	-1.431
C4H2	Diacetylene	5.396	6.811	-1.415
C4H2	Diacetylene	5.400	6.811	-1.410
C4H2	Diacetylene	5.400	6.811	-1.410
C5H8O	Cyclopentanone	7.869	9.250	-1.381
C3H4N2	1H-Imidazole	5.742	7.090	-1.348
CH3CH2COOH	Propanoic Acid	5.620	6.960	-1.340
CH2CHCHO	Acrolein	5.048	6.379	-1.331
SF6	Sulfur Hexafluoride	3.167	4.490	-1.323
SF6	Sulfur Hexafluoride	3.167	4.490	-1.323
C2F6	hexafluoroethane	3.345	4.668	-1.322
OCS	Carbonyl sulfide	3.779	5.090	-1.311
C5H10	Cyclopentane	7.877	9.170	-1.292
CF3CHF2	pentafluoroethane	3.331	4.623	-1.292
C10H16	adamantane	14.644	15.930	-1.286
CH2CHCH2CH3	1-Butene	6.547	7.830	-1.283
C4H10O	1-Butanol	7.296	8.570	-1.273
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	6.777	8.049	-1.272
C4H10O	Ethoxy ethane	7.460	8.730	-1.269
HCl	Hydrogen chloride	1.246	2.515	-1.269
HCl	Hydrogen chloride	1.246	2.515	-1.268
C4H8O2	Ethyl acetate	7.363	8.620	-1.257
SeF6	Selenium hexafluoride	4.069	5.320	-1.251
C3H7ONO	Propyl nitrite	7.251	8.500	-1.249
AsH3	Arsine	4.256	5.468	-1.212
CH3SH	Methanethiol	3.979	5.186	-1.208
CH3SH	Methanethiol	3.979	5.186	-1.208
C2N2	Cyanogen	3.833	5.015	-1.181
C3H6O3	1,3,5-Trioxane	5.845	7.020	-1.174
N2H4	Hydrazine	2.289	3.460	-1.171
C2H2	Acetylene	2.319	3.487	-1.167
SiH4	Silane	3.611	4.777	-1.166
SiH4	Silane	3.611	4.777	-1.166
Ar	Argon atom	0.505	1.664	-1.159
CH2CHCH3	Propene	4.838	5.990	-1.152
HCOOC2H5	Ethyl formate	5.734	6.880	-1.146
CH3CH2CH2CH3	Butane	6.881	8.020	-1.139
CH3CH2CHO	Propanal	5.212	6.350	-1.138
CH3OCH3	Dimethyl ether	4.026	5.160	-1.134
CH2CO	Ketene	3.280	4.400	-1.120
C2H5CN	ethyl cyanide	5.124	6.240	-1.116
CH3CH(CH3)CH3	Isobutane	6.895	8.009	-1.114
C3F6	hexafluoropropene	4.745	5.838	-1.093
C2H4	Ethylene	3.098	4.188	-1.089
C2H4	Ethylene	3.098	4.188	-1.089
CH3CH2OH	Ethanol	4.027	5.112	-1.086
GeF4	Germanium tetrafluoride	2.983	4.050	-1.067
NF3	Nitrogen trifluoride	1.749	2.810	-1.060
CH3COCH3	Acetone	5.242	6.270	-1.028
C3H7OH	1-Propanol	5.644	6.670	-1.026
CH3NO2	Methane, nitro-	3.777	4.800	-1.023
CH3NO2	Methane, nitro-	3.777	4.800	-1.023
CH2CCH2	allene	4.676	5.690	-1.014
CHONH2	formamide	3.073	4.080	-1.006
C3H6	Cyclopropane	4.638	5.640	-1.002
PF5	Phosphorus pentafluoride	2.650	3.650	-1.000
CHONH2	formamide	3.083	4.080	-0.997
C2H4O	Ethylene oxide	3.462	4.431	-0.969
SO2	Sulfur dioxide	2.931	3.882	-0.952
F2SO	Thionyl Fluoride	2.976	3.927	-0.951
CHF3	Methane, trifluoro-	1.855	2.801	-0.946
CH2F2	Methane, difluoro-	1.844	2.761	-0.916
PH3	Phosphine	3.335	4.237	-0.902
PH3	Phosphine	3.335	4.237	-0.901
CH3OH	Methyl alcohol	2.347	3.210	-0.863
HCOOH	Formic acid	2.465	3.319	-0.854
HCOOH	Formic acid	2.465	3.319	-0.854
CH3NH2	methyl amine	2.905	3.754	-0.849
CH3NH2	methyl amine	2.905	3.754	-0.849
SO3	Sulfur trioxide	3.463	4.297	-0.835
HCOOH	Formic acid	2.499	3.319	-0.820
H2CO	Formaldehyde	1.950	2.770	-0.819
H2CO	Formaldehyde	1.951	2.770	-0.819
NH3	Ammonia	1.284	2.103	-0.819
NH3	Ammonia	1.285	2.103	-0.818
H2CO	Formaldehyde	1.952	2.770	-0.817
O2	Oxygen diatomic	0.755	1.562	-0.807
O2	Oxygen diatomic	0.758	1.562	-0.804
O2	Oxygen diatomic	0.758	1.562	-0.804
CH3CN	Acetonitrile	3.478	4.280	-0.801
N2O	Nitrous oxide	2.211	2.998	-0.787
N2O	Nitrous oxide	2.212	2.998	-0.786
NO	Nitric oxide	0.916	1.698	-0.782
NO	Nitric oxide	0.916	1.698	-0.782
HCN	Hydrogen cyanide	1.819	2.593	-0.774
HCN	Hydrogen cyanide	1.820	2.593	-0.774
H2O	Water	0.763	1.501	-0.738
H2O	Water	0.764	1.501	-0.737
C	Carbon atom	1.048	1.760	-0.712
C	Carbon atom	1.048	1.760	-0.712
C3H8	Propane	5.234	5.921	-0.687
C3H8	Propane	5.234	5.921	-0.687
CH3F	Methyl fluoride	1.865	2.540	-0.674
CH3F	Methyl fluoride	1.867	2.540	-0.673
C2H6	Ethane	3.578	4.226	-0.648
C2H6	Ethane	3.578	4.226	-0.648
CH3CHO	Acetaldehyde	3.654	4.278	-0.624
CH3CHO	Acetaldehyde	3.654	4.278	-0.624
N	Nitrogen atom	0.477	1.100	-0.623
B2H6	Diborane	4.504	5.115	-0.612
B2H6	Diborane	4.504	5.115	-0.611
CO	Carbon monoxide	1.368	1.953	-0.585
F2	Fluorine diatomic	0.592	1.160	-0.568
CO2	Carbon dioxide	1.960	2.507	-0.548
CO2	Carbon dioxide	1.960	2.507	-0.548
CH4	Methane	1.917	2.448	-0.531
CH4	Methane	1.918	2.448	-0.531
O	Oxygen atom	0.288	0.802	-0.514
N	Nitrogen atom	0.603	1.100	-0.497
N2	Nitrogen diatomic	1.256	1.710	-0.454
N2	Nitrogen diatomic	1.256	1.710	-0.454
N2	Nitrogen diatomic	1.256	1.710	-0.454
HF	Hydrogen fluoride	0.352	0.800	-0.448
HF	Hydrogen fluoride	0.353	0.800	-0.447
CO	Carbon monoxide	1.523	1.953	-0.430
F	Fluorine atom	0.148	0.557	-0.409
F	Fluorine atom	0.148	0.557	-0.409
GeH4	Germane	4.371	4.770	-0.399
GeH4	Germane	4.372	4.770	-0.398
Ne	Neon atom	0.081	0.381	-0.300
Ne	Neon atom	0.081	0.381	-0.300
Be	Beryllium atom	5.975	5.600	0.375
Be	Beryllium atom	5.975	5.600	0.375
Li	Lithium atom	24.942	24.330	0.612
Li	Lithium atom	24.942	24.330	0.612
C10H8	Azulene	16.933	15.520	1.413
Na	Sodium atom	26.701	24.110	2.591