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/6-31G

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	6.922
C60	Buckminsterfullerene	69.329	79.000	-9.671
C16H10	Pyrene	23.946	29.720	-5.774
NaLi	lithium sodium	34.362	39.999	-5.637
O2	Oxygen diatomic	-3.886	1.562	-5.448
O2	Oxygen diatomic	-3.879	1.562	-5.441
ClF3	Chlorine trifluoride	2.489	7.483	-4.994
SiH3Cl	chlorosilane	4.504	9.113	-4.609
ClF3	Chlorine trifluoride	3.253	7.483	-4.230
BBr3	Boron tribromide	7.208	11.351	-4.143
PBr3	Phosphorus tribromide	10.356	14.380	-4.024
CH2Br2	dibromomethane	4.822	8.680	-3.858
(CH3)3CC(CH3)3	tetramethylbutane	12.188	15.610	-3.422
C10H8	naphthalene	14.058	17.400	-3.341
C10H22	Decane	15.818	19.100	-3.282
CSe2	Carbon diselenide	7.994	11.269	-3.276
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	14.646	17.886	-3.240
CCl3CHO	trichloroacetaldehyde	7.359	10.500	-3.141
C9H20	Nonane	14.231	17.370	-3.140
CH3CHBrCH3	i-propyl bromide	6.475	9.600	-3.125
GeCl4	Germanium Tetrachloride	9.428	12.490	-3.062
BCl3	Borane, trichloro-	5.643	8.700	-3.057
CCl4	Carbon tetrachloride	6.999	10.002	-3.004
Cl2CS	Thiophosgene	6.609	9.573	-2.964
N2	Nitrogen diatomic	-1.150	1.710	-2.861
HCCCl	Chloroacetylene	3.237	6.070	-2.833
C6H15N	triethylamine	10.547	13.380	-2.832
C6H4Cl2	1,3-dichlorobenzene	10.957	13.729	-2.772
C6H5CHO	benzaldehyde	10.039	12.800	-2.761
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	5.705	8.401	-2.695
CHCl3	Chloroform	5.499	8.129	-2.630
BrCN	Cyanogen bromide	3.215	5.824	-2.609
CH3CH2CH2Br	n-propyl bromide	6.467	9.070	-2.603
CH2Cl2	Methylene chloride	4.105	6.659	-2.555
C6H12	hex-1-ene	9.149	11.650	-2.501
AsCl3	Arsenous trichloride	8.896	11.370	-2.474
CH3Br	methyl bromide	3.158	5.610	-2.452
C2H5Br	Ethyl bromide	4.840	7.280	-2.440
CF3Br	Bromotrifluoromethane	3.265	5.650	-2.385
H2Se	Hydrogen selenide	2.394	4.770	-2.376
H2Se	Hydrogen selenide	2.394	4.770	-2.376
CH2ClCH2Cl	Ethane, 1,2-dichloro-	5.630	8.000	-2.370
C6H5F	Fluorobenzene	7.864	10.200	-2.336
BeH2	beryllium dihydride	2.068	4.340	-2.272
C4H2	Diacetylene	4.593	6.811	-2.217
C4H2	Diacetylene	4.632	6.811	-2.179
C4H2	Diacetylene	4.632	6.811	-2.179
C4H5N	Pyrrole	5.797	7.940	-2.143
CHCCH2CH3	1-Butyne	5.284	7.410	-2.126
C10H16	adamantane	13.807	15.930	-2.123
C6H6	Benzene	7.850	9.959	-2.110
CF2Cl2	difluorodichloromethane	4.272	6.370	-2.098
C5H10O	3-Pentanone	7.871	9.930	-2.059
C3H7OC3H7	di-n-propyl ether	10.172	12.219	-2.047
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.453	6.499	-2.046
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.454	6.499	-2.046
Cl2	Chlorine diatomic	2.564	4.610	-2.046
CS2	Carbon disulfide	6.720	8.749	-2.029
CH3CH2CH2CN	Butanenitrile	6.371	8.400	-2.029
C4H4O	Furan	5.240	7.230	-1.990
Si2H6	disilane	7.453	9.410	-1.957
CH3SCH3	Dimethyl sulfide	5.601	7.550	-1.949
NH2CH2CH2CH3	1-Propanamine	5.757	7.700	-1.943
CH2ClCH2OH	2-Chloroethanol	4.939	6.880	-1.941
CH3CH2SH	ethanethiol	5.486	7.380	-1.893
C3F8	perfluoropropane	4.634	6.525	-1.891
CH3CH2SH	ethanethiol	5.498	7.380	-1.881
C4H10O	Methyl propyl ether	6.979	8.860	-1.881
AsH3	Arsine	3.591	5.468	-1.877
CH3CCH	propyne	3.678	5.550	-1.872
C2H4S	Thiirane	5.062	6.910	-1.848
C5H8O	Cyclopentanone	7.410	9.250	-1.839
CH2CHCHO	Acrolein	4.543	6.379	-1.836
CH2CHCH2CH3	1-Butene	6.000	7.830	-1.830
Li	Lithium atom	22.502	24.330	-1.828
Li	Lithium atom	22.502	24.330	-1.828
C3H4N2	1H-Imidazole	5.276	7.090	-1.814
CH2CHCHO	Acrolein	4.651	6.379	-1.729
C4H10O	1-Butanol	6.849	8.570	-1.721
CF3Cl	Methane, chlorotrifluoro-	2.931	4.650	-1.719
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	6.336	8.049	-1.714
C4H10O	Ethoxy ethane	7.040	8.730	-1.689
NO2	Nitrogen dioxide	1.243	2.910	-1.667
NO2	Nitrogen dioxide	1.276	2.910	-1.635
CH3CH2COOH	Propanoic Acid	5.332	6.960	-1.628
CH3CH2CH2CH3	Butane	6.395	8.020	-1.625
P	Phosphorus atom	2.007	3.630	-1.623
C3H7NO	dimethylformamide	6.193	7.809	-1.616
CH2CHCH3	Propene	4.415	5.990	-1.575
CH3SOCH3	Dimethyl sulfoxide	6.404	7.969	-1.566
CH3Cl	Methyl chloride	2.851	4.416	-1.565
CH3Cl	Methyl chloride	2.852	4.416	-1.564
C4H8O2	Ethyl acetate	7.064	8.620	-1.556
H2S	Hydrogen sulfide	2.094	3.631	-1.536
H2S	Hydrogen sulfide	2.094	3.631	-1.536
C2H2	Acetylene	1.960	3.487	-1.527
C2H2	Acetylene	1.960	3.487	-1.527
O3	Ozone	1.569	3.079	-1.510
HCl	Hydrogen chloride	1.017	2.515	-1.497
HCl	Hydrogen chloride	1.018	2.515	-1.497
CH3CH2CHO	Propanal	4.862	6.350	-1.488
C2N2	Cyanogen	3.527	5.015	-1.487
C2F6	hexafluoroethane	3.192	4.668	-1.476
C3H7ONO	Propyl nitrite	7.047	8.500	-1.452
CF3CHF2	pentafluoroethane	3.172	4.623	-1.452
CH2CCH2	allene	4.240	5.690	-1.450
N2H4	Hydrazine	2.011	3.460	-1.449
GeF4	Germanium tetrafluoride	2.606	4.050	-1.444
GeF4	Germanium tetrafluoride	2.606	4.050	-1.444
C2H5CN	ethyl cyanide	4.801	6.240	-1.439
SiH4	Silane	3.344	4.777	-1.434
SiH4	Silane	3.344	4.777	-1.434
Ar	Argon atom	0.237	1.664	-1.427
C2H4	Ethylene	2.782	4.188	-1.406
C2H4	Ethylene	2.782	4.188	-1.406
CH3COCH3	Acetone	4.883	6.270	-1.387
C3H7OH	1-Propanol	5.291	6.670	-1.379
NO	Nitric oxide	0.333	1.698	-1.366
As4	Arsenic tetramer	15.940	17.293	-1.354
HCOOC2H5	Ethyl formate	5.536	6.880	-1.345
CH2CO	Ketene	3.064	4.400	-1.336
C3H6	Cyclopropane	4.305	5.640	-1.335
C3H6	Cyclopropane	4.305	5.640	-1.335
CH3CH2OH	Ethanol	3.786	5.112	-1.327
C3H6O3	1,3,5-Trioxane	5.693	7.020	-1.326
C2H6O2S	Dimethyl sulfone	7.077	8.401	-1.323
CH3OCH3	Dimethyl ether	3.838	5.160	-1.322
C3F6	hexafluoropropene	4.521	5.838	-1.318
CH3SH	Methanethiol	3.874	5.186	-1.312
CH3SH	Methanethiol	3.874	5.186	-1.312
SeF6	Selenium hexafluoride	4.042	5.320	-1.278
C6F6	hexafluorobenzene	8.364	9.580	-1.216
CHONH2	formamide	2.873	4.080	-1.207
CHONH2	formamide	2.873	4.080	-1.207
NO	Nitric oxide	0.514	1.698	-1.184
OCS	Carbonyl sulfide	3.909	5.090	-1.181
GeH4	Germane	3.593	4.770	-1.177
GeH4	Germane	3.593	4.770	-1.177
PH3	Phosphine	3.093	4.237	-1.143
PH3	Phosphine	3.094	4.237	-1.142
CH3NO2	Methane, nitro-	3.703	4.800	-1.096
CH3NH2	methyl amine	2.665	3.754	-1.089
CH3NH2	methyl amine	2.665	3.754	-1.089
NH3	Ammonia	1.015	2.103	-1.088
NH3	Ammonia	1.015	2.103	-1.087
C2H4O	Ethylene oxide	3.357	4.431	-1.074
C3H8	Propane	4.861	5.921	-1.061
C3H8	Propane	4.861	5.921	-1.061
CHF3	Methane, trifluoro-	1.743	2.801	-1.058
CH3CN	Acetonitrile	3.244	4.280	-1.035
CH2F2	Methane, difluoro-	1.746	2.761	-1.015
B2H6	Diborane	4.109	5.115	-1.006
B2H6	Diborane	4.109	5.115	-1.006
NF3	Nitrogen trifluoride	1.825	2.810	-0.984
CH3OH	Methyl alcohol	2.227	3.210	-0.982
HCOOH	Formic acid	2.351	3.319	-0.969
HCOOH	Formic acid	2.351	3.319	-0.968
H2CO	Formaldehyde	1.810	2.770	-0.960
H2CO	Formaldehyde	1.810	2.770	-0.960
H2CO	Formaldehyde	1.811	2.770	-0.959
HCN	Hydrogen cyanide	1.644	2.593	-0.949
HCN	Hydrogen cyanide	1.644	2.593	-0.949
HCOOH	Formic acid	2.394	3.319	-0.926
CH3CHO	Acetaldehyde	3.386	4.278	-0.892
C2H6	Ethane	3.337	4.226	-0.889
C2H6	Ethane	3.337	4.226	-0.889
H2O	Water	0.647	1.501	-0.854
H2O	Water	0.648	1.501	-0.853
N2O	Nitrous oxide	2.227	2.998	-0.771
N2O	Nitrous oxide	2.228	2.998	-0.770
CH3F	Methyl fluoride	1.772	2.540	-0.768
CH3F	Methyl fluoride	1.773	2.540	-0.767
Be	Beryllium atom	4.875	5.600	-0.725
Be	Beryllium atom	4.875	5.600	-0.725
C	Carbon atom	1.064	1.760	-0.696
SO2	Sulfur dioxide	3.206	3.882	-0.677
SO2	Sulfur dioxide	3.210	3.882	-0.672
F2	Fluorine diatomic	0.500	1.160	-0.660
CH4	Methane	1.796	2.448	-0.652
CH4	Methane	1.796	2.448	-0.652
O	Oxygen atom	0.243	0.802	-0.559
PF5	Phosphorus pentafluoride	3.103	3.650	-0.547
HF	Hydrogen fluoride	0.280	0.800	-0.521
HF	Hydrogen fluoride	0.280	0.800	-0.520
CO2	Carbon dioxide	1.990	2.507	-0.517
CO2	Carbon dioxide	1.990	2.507	-0.517
N2	Nitrogen diatomic	1.198	1.710	-0.512
N2	Nitrogen diatomic	1.198	1.710	-0.512
N2	Nitrogen diatomic	1.198	1.710	-0.512
CO	Carbon monoxide	1.450	1.953	-0.503
F	Fluorine atom	0.093	0.557	-0.464
CO	Carbon monoxide	1.496	1.953	-0.457
F2SO	Thionyl Fluoride	3.499	3.927	-0.428
CaO	Calcium monoxide	2.467	2.841	-0.373
Ne	Neon atom	0.035	0.381	-0.346
Ne	Neon atom	0.035	0.381	-0.346
SF6	Sulfur Hexafluoride	4.235	4.490	-0.255
SF6	Sulfur Hexafluoride	4.235	4.490	-0.255
SO3	Sulfur trioxide	4.676	4.297	0.379
C10H8	Azulene	15.960	15.520	0.440
Na	Sodium atom	27.515	24.110	3.406