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 PBEPBEultrafine/3-21G

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	6.800
C60	Buckminsterfullerene	67.422	79.000	-11.578
NaLi	lithium sodium	34.122	39.999	-5.877
SiH3Cl	chlorosilane	4.497	9.113	-4.617
ClF3	Chlorine trifluoride	3.173	7.483	-4.311
ClF3	Chlorine trifluoride	3.301	7.483	-4.183
CSe2	Carbon diselenide	7.110	11.269	-4.160
CH2Br2	dibromomethane	4.886	8.680	-3.794
(CH3)3CC(CH3)3	tetramethylbutane	12.124	15.610	-3.486
Xe	Xenon atom	0.545	4.005	-3.460
C10H8	naphthalene	14.011	17.400	-3.389
Br2	Bromine diatomic	3.082	6.431	-3.350
C10H22	Decane	15.915	19.100	-3.185
BCl3	Borane, trichloro-	5.524	8.700	-3.176
C9H20	Nonane	14.295	17.370	-3.075
CS2	Carbon disulfide	5.709	8.749	-3.040
C6H5CHO	benzaldehyde	9.889	12.800	-2.911
C6H4Cl2	1,3-dichlorobenzene	10.882	13.729	-2.847
HCCCl	Chloroacetylene	3.240	6.070	-2.830
CCl4	Carbon tetrachloride	7.284	10.002	-2.719
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	5.743	8.401	-2.657
BrCN	Cyanogen bromide	3.172	5.824	-2.652
AsCl3	Arsenous trichloride	8.762	11.370	-2.609
CH3Br	methyl bromide	3.018	5.610	-2.592
CH2Cl2	Methylene chloride	4.078	6.659	-2.581
C2H5Br	Ethyl bromide	4.737	7.280	-2.543
CHCl3	Chloroform	5.643	8.129	-2.486
CH2ClCH2Cl	Ethane, 1,2-dichloro-	5.522	8.000	-2.479
CF3Br	Bromotrifluoromethane	3.197	5.650	-2.453
HBr	hydrogen bromide	1.171	3.616	-2.445
C6H12	hex-1-ene	9.241	11.650	-2.409
H2Se	Hydrogen selenide	2.364	4.770	-2.406
C6H6	Benzene	7.603	9.959	-2.357
C4H5N	Pyrrole	5.597	7.940	-2.343
Cl2	Chlorine diatomic	2.417	4.610	-2.193
N2O4	Dinitrogen tetroxide	4.356	6.495	-2.139
C4H4O	Furan	5.102	7.230	-2.128
CH3SCH3	Dimethyl sulfide	5.422	7.550	-2.128
C5H10O	3-Pentanone	7.802	9.930	-2.128
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.418	6.499	-2.081
CH3CH2CH2CN	Butanenitrile	6.325	8.400	-2.075
CHCCH2CH3	1-Butyne	5.335	7.410	-2.075
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.432	6.499	-2.068
CH3CH2SH	ethanethiol	5.320	7.380	-2.060
C2H4S	Thiirane	4.855	6.910	-2.055
P	Phosphorus atom	1.585	3.630	-2.045
CF2Cl2	difluorodichloromethane	4.327	6.370	-2.043
CH3CH2SH	ethanethiol	5.342	7.380	-2.037
C3H4N2	1H-Imidazole	5.092	7.090	-1.997
CH2ClCH2OH	2-Chloroethanol	4.902	6.880	-1.979
C5H8O	Cyclopentanone	7.299	9.250	-1.950
NH2CH2CH2CH3	1-Propanamine	5.753	7.700	-1.946
C4H2	Diacetylene	4.889	6.811	-1.921
AsH3	Arsine	3.572	5.468	-1.896
CH2CHCHO	Acrolein	4.504	6.379	-1.875
C4H10O	Methyl propyl ether	6.995	8.860	-1.865
Si2H6	disilane	7.549	9.410	-1.861
OCS	Carbonyl sulfide	3.261	5.090	-1.829
CH3CCH	propyne	3.723	5.550	-1.827
CH2CHCH2CH3	1-Butene	6.020	7.830	-1.810
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	6.257	8.049	-1.792
CF3Cl	Methane, chlorotrifluoro-	2.874	4.650	-1.776
CH2CHCHO	Acrolein	4.637	6.379	-1.743
CH3CH2CH2CH3	Butane	6.331	8.020	-1.689
CH3Cl	Methyl chloride	2.727	4.416	-1.689
CH3Cl	Methyl chloride	2.727	4.416	-1.689
H2S	Hydrogen sulfide	1.955	3.631	-1.675
H2S	Hydrogen sulfide	1.955	3.631	-1.675
CH2CO	Ketene	2.737	4.400	-1.663
C4H10O	Ethoxy ethane	7.074	8.730	-1.656
C4H8O2	Ethyl acetate	6.967	8.620	-1.653
SeF6	Selenium hexafluoride	3.730	5.320	-1.590
C2H2	Acetylene	1.906	3.487	-1.581
C2H2	Acetylene	1.906	3.487	-1.580
HCl	Hydrogen chloride	0.943	2.515	-1.571
HCl	Hydrogen chloride	0.943	2.515	-1.571
CF3CHF2	pentafluoroethane	3.056	4.623	-1.567
CH2CHCH3	Propene	4.422	5.990	-1.567
CH2CHCH3	Propene	4.422	5.990	-1.567
CH3CH2CHO	Propanal	4.786	6.350	-1.564
C2N2	Cyanogen	3.484	5.015	-1.530
C2H5CN	ethyl cyanide	4.727	6.240	-1.513
HCOOC2H5	Ethyl formate	5.381	6.880	-1.499
CH3SH	Methanethiol	3.694	5.186	-1.493
CH3SH	Methanethiol	3.694	5.186	-1.493
CH3COCH3	Acetone	4.801	6.270	-1.469
CH3SOCH3	Dimethyl sulfoxide	6.502	7.969	-1.467
CH2CCH2	allene	4.226	5.690	-1.464
C3H6	Cyclopropane	4.184	5.640	-1.456
C3H6	Cyclopropane	4.184	5.640	-1.456
C2H4	Ethylene	2.741	4.188	-1.446
C2H4	Ethylene	2.741	4.188	-1.446
C3F6	hexafluoropropene	4.418	5.838	-1.420
O3	Ozone	1.661	3.079	-1.419
N2H4	Hydrazine	2.043	3.460	-1.417
GeF4	Germanium tetrafluoride	2.655	4.050	-1.395
SiH4	Silane	3.394	4.777	-1.383
SiH4	Silane	3.394	4.777	-1.383
CH3NO2	Methane, nitro-	3.418	4.800	-1.382
C3H6O3	1,3,5-Trioxane	5.639	7.020	-1.381
C3H7OH	1-Propanol	5.291	6.670	-1.378
As4	Arsenic tetramer	15.917	17.293	-1.376
C2H6O2S	Dimethyl sulfone	7.033	8.401	-1.368
CH3OCH3	Dimethyl ether	3.825	5.160	-1.335
CH3CH2OH	Ethanol	3.794	5.112	-1.319
NO2	Nitrogen dioxide	1.641	2.910	-1.269
NO2	Nitrogen dioxide	1.641	2.910	-1.269
N2O	Nitrous oxide	1.787	2.998	-1.211
N2O	Nitrous oxide	1.787	2.998	-1.211
C2H4O	Ethylene oxide	3.246	4.431	-1.185
PH3	Phosphine	3.061	4.237	-1.176
PH3	Phosphine	3.061	4.237	-1.175
SO2	Sulfur dioxide	2.708	3.882	-1.175
SO2	Sulfur dioxide	2.708	3.882	-1.175
CHF3	Methane, trifluoro-	1.652	2.801	-1.148
C3H8	Propane	4.786	5.921	-1.136
C3H8	Propane	4.786	5.921	-1.135
GeH4	Germane	3.639	4.770	-1.131
GeH4	Germane	3.639	4.770	-1.131
HCOOH	Formic acid	2.196	3.319	-1.123
HCOOH	Formic acid	2.196	3.319	-1.123
CH3CN	Acetonitrile	3.176	4.280	-1.104
CH3NH2	methyl amine	2.667	3.754	-1.087
CH3NH2	methyl amine	2.667	3.754	-1.087
NH3	Ammonia	1.023	2.103	-1.079
NH3	Ammonia	1.029	2.103	-1.074
NH3	Ammonia	1.029	2.103	-1.074
HCOOH	Formic acid	2.256	3.319	-1.064
HCN	Hydrogen cyanide	1.550	2.593	-1.044
HCN	Hydrogen cyanide	1.550	2.593	-1.044
CH2F2	Methane, difluoro-	1.723	2.761	-1.038
NF3	Nitrogen trifluoride	1.798	2.810	-1.011
H2CO	Formaldehyde	1.765	2.770	-1.005
H2CO	Formaldehyde	1.765	2.770	-1.004
B2H6	Diborane	4.130	5.115	-0.986
B2H6	Diborane	4.130	5.115	-0.985
CH3OH	Methyl alcohol	2.229	3.210	-0.981
CH3OH	Methyl alcohol	2.229	3.210	-0.981
C2H6	Ethane	3.263	4.226	-0.963
C2H6	Ethane	3.263	4.226	-0.963
C2H6	Ethane	3.263	4.226	-0.963
BF3	Borane, trifluoro-	1.462	2.420	-0.957
CH3CHO	Acetaldehyde	3.334	4.278	-0.944
CO2	Carbon dioxide	1.588	2.507	-0.920
CO2	Carbon dioxide	1.588	2.507	-0.920
SF6	Sulfur Hexafluoride	3.592	4.490	-0.898
PF5	Phosphorus pentafluoride	2.785	3.650	-0.865
H2O	Water	0.657	1.501	-0.845
H2O	Water	0.657	1.501	-0.844
NO	Nitric oxide	0.894	1.698	-0.804
NO	Nitric oxide	0.894	1.698	-0.804
CH3F	Methyl fluoride	1.757	2.540	-0.783
CH3F	Methyl fluoride	1.757	2.540	-0.783
O2	Oxygen diatomic	0.791	1.562	-0.771
O2	Oxygen diatomic	0.791	1.562	-0.771
SO3	Sulfur trioxide	3.578	4.297	-0.719
CH4	Methane	1.736	2.448	-0.712
CH4	Methane	1.736	2.448	-0.712
F2	Fluorine diatomic	0.472	1.160	-0.688
CO	Carbon monoxide	1.270	1.953	-0.683
N2	Nitrogen diatomic	1.039	1.710	-0.671
N2	Nitrogen diatomic	1.039	1.710	-0.671
N2	Nitrogen diatomic	1.039	1.710	-0.671
HF	Hydrogen fluoride	0.269	0.800	-0.532
Ne	Neon atom	0.018	0.381	-0.363
C10H8	Azulene	15.342	15.520	-0.178
N2	Nitrogen diatomic	4.500	1.710	2.790
K	Potassium atom	47.375	43.400	3.975
CaO	Calcium monoxide	12.984	2.841	10.143