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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XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.G.11.

Comparison of polarizabilities for PBE1PBE/6-31G(2df,p)

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	7.380
C60	Buckminsterfullerene	71.303	79.000	-7.697
NaLi	lithium sodium	32.552	39.999	-7.448
ClF3	Chlorine trifluoride	3.326	7.483	-4.157
SiH3Cl	chlorosilane	5.117	9.113	-3.996
C16H10	Pyrene	25.900	29.720	-3.820
ClF3	Chlorine trifluoride	3.853	7.483	-3.631
(CH3)3CC(CH3)3	tetramethylbutane	12.881	15.610	-2.729
CH2CHCHCH2	1,3-Butadiene	6.395	8.881	-2.485
C10H22	Decane	16.740	19.100	-2.360
C24H12	Coronene	40.163	42.499	-2.337
C9H20	Nonane	15.053	17.370	-2.317
C10H8	naphthalene	15.165	17.400	-2.234
C6H15N	triethylamine	11.176	13.380	-2.203
As4	Arsenic tetramer	15.228	17.293	-2.065
PBr3	Phosphorus tribromide	12.408	14.380	-1.972
C6H5CHO	benzaldehyde	10.842	12.800	-1.958
AsCl3	Arsenous trichloride	9.422	11.370	-1.949
BCl3	Borane, trichloro-	6.756	8.700	-1.944
CS2	Carbon disulfide	6.806	8.749	-1.943
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	15.954	17.886	-1.932
CSe2	Carbon diselenide	9.374	11.269	-1.896
HCCCl	Chloroacetylene	4.255	6.070	-1.814
BeH2	beryllium dihydride	2.568	4.340	-1.772
Cl2CS	Thiophosgene	7.808	9.573	-1.765
C6H12	hex-1-ene	9.898	11.650	-1.752
C2H6O2S	Dimethyl sulfone	6.655	8.401	-1.745
CH2Cl2	Methylene chloride	5.037	6.659	-1.622
C3H7OC3H7	di-n-propyl ether	10.623	12.219	-1.596
C4H5N	Pyrrole	6.368	7.940	-1.572
CH3SCH3	Dimethyl sulfide	5.999	7.550	-1.551
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	6.873	8.401	-1.528
C5H10O	3-Pentanone	8.404	9.930	-1.526
CCl4	Carbon tetrachloride	8.487	10.002	-1.515
CH3CH2CH2CN	Butanenitrile	6.891	8.400	-1.509
C2H4S	Thiirane	5.407	6.910	-1.503
NH2CH2CH2CH3	1-Propanamine	6.197	7.700	-1.503
C6H6	Benzene	8.460	9.959	-1.499
C3H7OC3H7	di-n-propyl ether	10.727	12.219	-1.493
CHCCH2CH3	1-Butyne	5.932	7.410	-1.477
Si2H6	disilane	7.944	9.410	-1.466
C5H8O	Cyclopentanone	7.790	9.250	-1.459
C4H10O	Methyl propyl ether	7.407	8.860	-1.453
CH3SOCH3	Dimethyl sulfoxide	6.524	7.969	-1.446
CH3CH2SH	ethanethiol	5.936	7.380	-1.444
C4H4O	Furan	5.790	7.230	-1.440
CH3CH2SH	ethanethiol	5.962	7.380	-1.418
CH2ClCH2Cl	Ethane, 1,2-dichloro-	6.585	8.000	-1.415
CHCl3	Chloroform	6.751	8.129	-1.378
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	5.150	6.499	-1.350
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	5.180	6.499	-1.319
C3H4N2	1H-Imidazole	5.771	7.090	-1.319
CH2Br2	dibromomethane	7.368	8.680	-1.312
C6H4Cl2	1,3-dichlorobenzene	12.436	13.729	-1.293
CH2CHCHO	Acrolein	5.095	6.379	-1.284
CH3CCH	propyne	4.271	5.550	-1.279
CH2CHCH2CH3	1-Butene	6.558	7.830	-1.273
C4H10O	Ethoxy ethane	7.457	8.730	-1.272
CH3CH2CH2CH3	Butane	6.753	8.020	-1.266
CH2ClCH2OH	2-Chloroethanol	5.615	6.880	-1.266
C4H10O	1-Butanol	7.315	8.570	-1.255
CH3CH2COOH	Propanoic Acid	5.716	6.960	-1.244
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	6.831	8.049	-1.218
Cl2	Chlorine diatomic	3.402	4.610	-1.208
P	Phosphorus atom	2.455	3.630	-1.175
C3H7ONO	Propyl nitrite	7.330	8.500	-1.170
C4H8O2	Ethyl acetate	7.454	8.620	-1.166
CH2CHCHO	Acrolein	5.242	6.379	-1.137
CH2CO	Ketene	3.283	4.400	-1.117
BrCN	Cyanogen bromide	4.709	5.824	-1.115
CH3CH2CHO	Propanal	5.252	6.350	-1.098
C4H2	Diacetylene	5.716	6.811	-1.094
CH2CHCH3	Propene	4.896	5.990	-1.094
CH2CHCH3	Propene	4.896	5.990	-1.093
C3H6	Cyclopropane	4.556	5.640	-1.084
C3H6	Cyclopropane	4.556	5.640	-1.084
BBr3	Boron tribromide	10.271	11.351	-1.080
C2H2	Acetylene	2.428	3.487	-1.059
C2H2	Acetylene	2.428	3.487	-1.059
C2H5Br	Ethyl bromide	6.236	7.280	-1.044
H2S	Hydrogen sulfide	2.595	3.631	-1.035
H2S	Hydrogen sulfide	2.596	3.631	-1.035
CH3Br	methyl bromide	4.578	5.610	-1.032
HCOOC2H5	Ethyl formate	5.849	6.880	-1.032
CH3COCH3	Acetone	5.244	6.270	-1.026
CF2Cl2	difluorodichloromethane	5.349	6.370	-1.021
C2H4	Ethylene	3.170	4.188	-1.017
C2H4	Ethylene	3.170	4.188	-1.017
OCS	Carbonyl sulfide	4.075	5.090	-1.016
CH3OCH3	Dimethyl ether	4.145	5.160	-1.015
N2H4	Hydrazine	2.446	3.460	-1.014
CH3Cl	Methyl chloride	3.406	4.416	-1.010
CH3Cl	Methyl chloride	3.406	4.416	-1.010
C2H5CN	ethyl cyanide	5.235	6.240	-1.005
CH3CH2OH	Ethanol	4.111	5.112	-1.002
SiH4	Silane	3.786	4.777	-0.991
SiH4	Silane	3.787	4.777	-0.991
C3H7OH	1-Propanol	5.684	6.670	-0.985
H2Se	Hydrogen selenide	3.785	4.770	-0.985
SeF6	Selenium hexafluoride	4.338	5.320	-0.981
O3	Ozone	2.123	3.079	-0.957
AsH3	Arsine	4.542	5.468	-0.926
C3H6O3	1,3,5-Trioxane	6.109	7.020	-0.911
CHONH2	formamide	3.172	4.080	-0.908
CHONH2	formamide	3.172	4.080	-0.908
C2N2	Cyanogen	4.108	5.015	-0.907
CH3SH	Methanethiol	4.285	5.186	-0.901
CH3SH	Methanethiol	4.286	5.186	-0.901
C2H4O	Ethylene oxide	3.543	4.431	-0.888
CH3NO2	Methane, nitro-	3.918	4.800	-0.882
CH2CCH2	allene	4.817	5.690	-0.873
CF3Cl	Methane, chlorotrifluoro-	3.797	4.650	-0.853
SO2	Sulfur dioxide	3.052	3.882	-0.831
SO2	Sulfur dioxide	3.052	3.882	-0.830
SO3	Sulfur trioxide	3.486	4.297	-0.812
HCl	Hydrogen chloride	1.716	2.515	-0.799
HCl	Hydrogen chloride	1.716	2.515	-0.799
C3H8	Propane	5.138	5.921	-0.783
C3H8	Propane	5.139	5.921	-0.783
PH3	Phosphine	3.455	4.237	-0.781
PH3	Phosphine	3.456	4.237	-0.780
B2H6	Diborane	4.342	5.115	-0.773
B2H6	Diborane	4.343	5.115	-0.773
CF3Br	Bromotrifluoromethane	4.880	5.650	-0.771
CH3NH2	methyl amine	2.991	3.754	-0.763
CH3NH2	methyl amine	2.991	3.754	-0.763
NO2	Nitrogen dioxide	2.177	2.910	-0.734
NO2	Nitrogen dioxide	2.177	2.910	-0.733
C2H6	Ethane	3.498	4.226	-0.729
NH3	Ammonia	1.392	2.103	-0.710
NH3	Ammonia	1.392	2.103	-0.710
CH3OH	Methyl alcohol	2.504	3.210	-0.706
CH3OH	Methyl alcohol	2.504	3.210	-0.706
HCOOH	Formic acid	2.614	3.319	-0.705
HCOOH	Formic acid	2.615	3.319	-0.705
Br2	Bromine diatomic	5.744	6.431	-0.688
C2H6	Ethane	3.546	4.226	-0.681
C2H6	Ethane	3.546	4.226	-0.681
C2H6	Ethane	3.546	4.226	-0.681
CF3CHF2	pentafluoroethane	3.952	4.623	-0.671
H2CO	Formaldehyde	2.099	2.770	-0.671
H2CO	Formaldehyde	2.099	2.770	-0.670
F2SO	Thionyl Fluoride	3.258	3.927	-0.669
N2O	Nitrous oxide	2.330	2.998	-0.668
N2O	Nitrous oxide	2.330	2.998	-0.668
HBr	hydrogen bromide	2.948	3.616	-0.668
HCOOH	Formic acid	2.661	3.319	-0.658
HCN	Hydrogen cyanide	1.935	2.593	-0.658
HCN	Hydrogen cyanide	1.935	2.593	-0.658
CH3CN	Acetonitrile	3.627	4.280	-0.653
SF6	Sulfur Hexafluoride	3.839	4.490	-0.651
NF3	Nitrogen trifluoride	2.206	2.810	-0.603
CH2F2	Methane, difluoro-	2.178	2.761	-0.582
H2O	Water	0.929	1.501	-0.572
H2O	Water	0.929	1.501	-0.572
CH3CHO	Acetaldehyde	3.710	4.278	-0.568
GeF4	Germanium tetrafluoride	3.513	4.050	-0.537
CHF3	Methane, trifluoro-	2.266	2.801	-0.535
CH4	Methane	1.961	2.448	-0.487
CH4	Methane	1.962	2.448	-0.486
CH3F	Methyl fluoride	2.078	2.540	-0.462
CH3F	Methyl fluoride	2.078	2.540	-0.462
BF3	Borane, trifluoro-	1.963	2.420	-0.456
CO2	Carbon dioxide	2.057	2.507	-0.450
CO2	Carbon dioxide	2.057	2.507	-0.450
O2	Oxygen diatomic	1.129	1.562	-0.433
NO	Nitric oxide	1.282	1.698	-0.416
NO	Nitric oxide	1.282	1.698	-0.416
H2	Hydrogen diatomic	0.376	0.787	-0.412
CO	Carbon monoxide	1.547	1.953	-0.406
O2	Oxygen diatomic	1.189	1.562	-0.373
O2	Oxygen diatomic	1.189	1.562	-0.373
C3F6	hexafluoropropene	5.489	5.838	-0.349
PF5	Phosphorus pentafluoride	3.303	3.650	-0.347
N2	Nitrogen diatomic	1.402	1.710	-0.308
N2	Nitrogen diatomic	1.402	1.710	-0.308
N2	Nitrogen diatomic	1.402	1.710	-0.308
HF	Hydrogen fluoride	0.562	0.800	-0.238
F2	Fluorine diatomic	0.954	1.160	-0.206
H2+	Hydrogen cation	0.308	0.469	-0.161
GeH4	Germane	4.678	4.770	-0.092
GeH4	Germane	4.679	4.770	-0.091
N2	Nitrogen diatomic	2.229	1.710	0.519
C10H8	Azulene	16.578	15.520	1.058
K	Potassium atom	51.237	43.400	7.837
CaO	Calcium monoxide	11.096	2.841	8.255