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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XX	H-bond dimers
XXI	Oddities

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III.G.11.

Comparison of polarizabilities for PBE1PBE/6-311G**

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	7.541
NaLi	lithium sodium	33.462	39.999	-6.538
C60	Buckminsterfullerene	72.935	79.000	-6.064
ClF3	Chlorine trifluoride	2.927	7.483	-4.556
SiH3Cl	chlorosilane	4.962	9.113	-4.152
ClF3	Chlorine trifluoride	3.523	7.483	-3.960
PBr3	Phosphorus tribromide	10.821	14.380	-3.559
C16H10	Pyrene	26.483	29.720	-3.237
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	15.087	17.886	-2.799
AsCl3	Arsenous trichloride	8.728	11.370	-2.642
CH2Br2	dibromomethane	6.088	8.680	-2.592
CS2	Carbon disulfide	6.222	8.749	-2.527
CSe2	Carbon diselenide	8.762	11.269	-2.507
CCl4	Carbon tetrachloride	7.529	10.002	-2.473
Cl2CS	Thiophosgene	7.139	9.573	-2.434
BCl3	Borane, trichloro-	6.306	8.700	-2.394
BBr3	Boron tribromide	8.984	11.351	-2.367
CH2CHCHCH2	1,3-Butadiene	6.637	8.881	-2.243
Br2	Bromine diatomic	4.219	6.431	-2.213
CH2Cl2	Methylene chloride	4.449	6.659	-2.210
CHCl3	Chloroform	5.965	8.129	-2.165
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	6.248	8.401	-2.152
HCCCl	Chloroacetylene	3.950	6.070	-2.120
Cl2	Chlorine diatomic	2.583	4.610	-2.027
(CH3)3CC(CH3)3	tetramethylbutane	13.688	15.610	-1.922
P	Phosphorus atom	1.736	3.630	-1.894
CF2Cl2	difluorodichloromethane	4.512	6.370	-1.858
C10H8	naphthalene	15.557	17.400	-1.843
BrCN	Cyanogen bromide	3.995	5.824	-1.828
CH2ClCH2Cl	Ethane, 1,2-dichloro-	6.197	8.000	-1.804
C6H5CHO	benzaldehyde	11.008	12.800	-1.793
CH3Br	methyl bromide	3.838	5.610	-1.772
CF3Br	Bromotrifluoromethane	3.910	5.650	-1.740
BeH2	beryllium dihydride	2.634	4.340	-1.706
HBr	hydrogen bromide	1.971	3.616	-1.644
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.873	6.499	-1.627
C2H4S	Thiirane	5.301	6.910	-1.609
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.904	6.499	-1.595
C24H12	Coronene	40.911	42.499	-1.589
C6H4Cl2	1,3-dichlorobenzene	12.143	13.729	-1.586
C2H6O2S	Dimethyl sulfone	6.819	8.401	-1.582
CH3SCH3	Dimethyl sulfide	5.977	7.550	-1.573
H2Se	Hydrogen selenide	3.227	4.770	-1.543
CF3Cl	Methane, chlorotrifluoro-	3.120	4.650	-1.530
C2H5Br	Ethyl bromide	5.776	7.280	-1.504
C9H20	Nonane	15.876	17.370	-1.494
C6H15N	triethylamine	11.890	13.380	-1.489
OCS	Carbonyl sulfide	3.611	5.090	-1.480
As4	Arsenic tetramer	15.829	17.293	-1.465
CH2ClCH2OH	2-Chloroethanol	5.420	6.880	-1.460
C10H22	Decane	17.646	19.100	-1.454
CH3CH2SH	ethanethiol	5.985	7.380	-1.395
C4H5N	Pyrrole	6.587	7.940	-1.353
CH3CH2CH2CN	Butanenitrile	7.068	8.400	-1.332
CH3Cl	Methyl chloride	3.085	4.416	-1.331
CH3Cl	Methyl chloride	3.085	4.416	-1.331
C4H4O	Furan	5.915	7.230	-1.315
H2S	Hydrogen sulfide	2.324	3.631	-1.306
H2S	Hydrogen sulfide	2.325	3.631	-1.306
CH3CH2SH	ethanethiol	6.078	7.380	-1.302
CHCCH2CH3	1-Butyne	6.136	7.410	-1.274
C6H6	Benzene	8.708	9.959	-1.252
C6H12	hex-1-ene	10.399	11.650	-1.252
CH3SOCH3	Dimethyl sulfoxide	6.736	7.969	-1.234
C5H10O	3-Pentanone	8.705	9.930	-1.225
CH2CHCHO	Acrolein	5.156	6.379	-1.224
O3	Ozone	1.861	3.079	-1.219
SF6	Sulfur Hexafluoride	3.273	4.490	-1.217
C5H8O	Cyclopentanone	8.047	9.250	-1.202
CH3CCH	propyne	4.348	5.550	-1.202
CF3CHF2	pentafluoroethane	3.427	4.623	-1.196
HCl	Hydrogen chloride	1.319	2.515	-1.196
HCl	Hydrogen chloride	1.320	2.515	-1.195
C3H4N2	1H-Imidazole	5.907	7.090	-1.182
CH3CH2COOH	Propanoic Acid	5.789	6.960	-1.171
NH2CH2CH2CH3	1-Propanamine	6.531	7.700	-1.168
SeF6	Selenium hexafluoride	4.160	5.320	-1.160
C4H10O	Methyl propyl ether	7.707	8.860	-1.153
CH2CO	Ketene	3.267	4.400	-1.133
Si2H6	disilane	8.313	9.410	-1.096
AsH3	Arsine	4.378	5.468	-1.090
C3H7OC3H7	di-n-propyl ether	11.130	12.219	-1.089
C3H7ONO	Propyl nitrite	7.426	8.500	-1.074
CH2CHCHO	Acrolein	5.316	6.379	-1.064
SO2	Sulfur dioxide	2.835	3.882	-1.047
SO2	Sulfur dioxide	2.835	3.882	-1.047
CH3SH	Methanethiol	4.142	5.186	-1.044
CH3SH	Methanethiol	4.143	5.186	-1.044
C4H2	Diacetylene	5.770	6.811	-1.040
C2N2	Cyanogen	3.985	5.015	-1.030
C2H2	Acetylene	2.459	3.487	-1.028
C2H2	Acetylene	2.459	3.487	-1.028
C4H8O2	Ethyl acetate	7.595	8.620	-1.025
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	7.031	8.049	-1.018
N2H4	Hydrazine	2.449	3.460	-1.011
NF3	Nitrogen trifluoride	1.802	2.810	-1.008
SO3	Sulfur trioxide	3.300	4.297	-0.998
CH3NO2	Methane, nitro-	3.805	4.800	-0.995
GeF4	Germanium tetrafluoride	3.062	4.050	-0.988
C3H7OC3H7	di-n-propyl ether	11.234	12.219	-0.985
HCOOC2H5	Ethyl formate	5.896	6.880	-0.984
F2SO	Thionyl Fluoride	2.944	3.927	-0.983
NO2	Nitrogen dioxide	1.942	2.910	-0.968
NO2	Nitrogen dioxide	1.942	2.910	-0.968
C3H6O3	1,3,5-Trioxane	6.060	7.020	-0.960
C4H10O	1-Butanol	7.614	8.570	-0.956
C3F6	hexafluoropropene	4.887	5.838	-0.951
C4H10O	Ethoxy ethane	7.784	8.730	-0.945
CH3CH2CHO	Propanal	5.406	6.350	-0.944
CH2CHCH2CH3	1-Butene	6.887	7.830	-0.943
CHONH2	formamide	3.144	4.080	-0.936
CHONH2	formamide	3.144	4.080	-0.936
CH3OCH3	Dimethyl ether	4.233	5.160	-0.927
C2H5CN	ethyl cyanide	5.322	6.240	-0.918
PF5	Phosphorus pentafluoride	2.742	3.650	-0.908
C2H4	Ethylene	3.285	4.188	-0.903
C2H4	Ethylene	3.285	4.188	-0.903
CH3CH2OH	Ethanol	4.220	5.112	-0.892
CHF3	Methane, trifluoro-	1.915	2.801	-0.885
N2O	Nitrous oxide	2.119	2.998	-0.879
N2O	Nitrous oxide	2.119	2.998	-0.879
CH2CHCH3	Propene	5.113	5.990	-0.877
CH2CHCH3	Propene	5.113	5.990	-0.877
C2H4O	Ethylene oxide	3.565	4.431	-0.866
C3H6	Cyclopropane	4.776	5.640	-0.864
C3H6	Cyclopropane	4.777	5.640	-0.863
CH3CH2CH2CH3	Butane	7.161	8.020	-0.859
CH3COCH3	Acetone	5.422	6.270	-0.848
SiH4	Silane	3.939	4.777	-0.838
SiH4	Silane	3.940	4.777	-0.837
CH2F2	Methane, difluoro-	1.930	2.761	-0.830
HCOOH	Formic acid	2.518	3.319	-0.801
HCOOH	Formic acid	2.519	3.319	-0.801
C3H7OH	1-Propanol	5.892	6.670	-0.777
HCOOH	Formic acid	2.557	3.319	-0.762
CH2CCH2	allene	4.945	5.690	-0.745
H2CO	Formaldehyde	2.035	2.770	-0.734
H2CO	Formaldehyde	2.036	2.770	-0.734
CH3OH	Methyl alcohol	2.485	3.210	-0.725
CH3OH	Methyl alcohol	2.485	3.210	-0.725
BF3	Borane, trifluoro-	1.697	2.420	-0.723
HCN	Hydrogen cyanide	1.884	2.593	-0.709
HCN	Hydrogen cyanide	1.885	2.593	-0.709
NH3	Ammonia	1.401	2.103	-0.701
NH3	Ammonia	1.402	2.103	-0.701
PH3	Phosphine	3.535	4.237	-0.701
PH3	Phosphine	3.536	4.237	-0.701
CH3NH2	methyl amine	3.067	3.754	-0.686
CH3NH2	methyl amine	3.067	3.754	-0.686
O2	Oxygen diatomic	0.888	1.562	-0.674
CH3CN	Acetonitrile	3.621	4.280	-0.658
CO2	Carbon dioxide	1.854	2.507	-0.654
CO2	Carbon dioxide	1.854	2.507	-0.654
H2O	Water	0.864	1.501	-0.638
H2O	Water	0.864	1.501	-0.637
O2	Oxygen diatomic	0.970	1.562	-0.592
O2	Oxygen diatomic	0.970	1.562	-0.592
NO	Nitric oxide	1.107	1.698	-0.591
NO	Nitric oxide	1.107	1.698	-0.591
CH3F	Methyl fluoride	1.965	2.540	-0.575
CH3F	Methyl fluoride	1.965	2.540	-0.575
C2H6	Ethane	3.665	4.226	-0.562
F2	Fluorine diatomic	0.648	1.160	-0.513
C2H6	Ethane	3.735	4.226	-0.491
C2H6	Ethane	3.735	4.226	-0.491
C2H6	Ethane	3.735	4.226	-0.491
CH3CHO	Acetaldehyde	3.795	4.278	-0.483
C3H8	Propane	5.452	5.921	-0.470
C3H8	Propane	5.452	5.921	-0.469
B2H6	Diborane	4.655	5.115	-0.460
B2H6	Diborane	4.655	5.115	-0.460
CO	Carbon monoxide	1.506	1.953	-0.448
N2	Nitrogen diatomic	1.280	1.710	-0.430
N2	Nitrogen diatomic	1.280	1.710	-0.430
N2	Nitrogen diatomic	1.280	1.710	-0.430
CH4	Methane	2.027	2.448	-0.421
CH4	Methane	2.028	2.448	-0.420
HF	Hydrogen fluoride	0.404	0.800	-0.396
H2	Hydrogen diatomic	0.448	0.787	-0.339
GeH4	Germane	4.567	4.770	-0.203
GeH4	Germane	4.567	4.770	-0.203
H2+	Hydrogen cation	0.332	0.469	-0.138
N2	Nitrogen diatomic	1.960	1.710	0.250
C10H8	Azulene	17.054	15.520	1.534
CaO	Calcium monoxide	6.265	2.841	3.424
K	Potassium atom	51.871	43.400	8.471