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 B3LYPultrafine/6-31+G**

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	8.215
NaLi	lithium sodium	31.534	39.999	-8.465
SiH3Cl	chlorosilane	5.069	9.113	-4.044
ClF3	Chlorine trifluoride	3.910	7.483	-3.573
ClF3	Chlorine trifluoride	4.544	7.483	-2.940
K	Potassium atom	41.173	43.400	-2.227
CSe2	Carbon diselenide	9.355	11.269	-1.914
BCl3	Borane, trichloro-	6.935	8.700	-1.765
CS2	Carbon disulfide	6.986	8.749	-1.763
AsCl3	Arsenous trichloride	9.840	11.370	-1.530
HCCCl	Chloroacetylene	4.544	6.070	-1.526
P	Phosphorus atom	2.169	3.630	-1.461
CH2Cl2	Methylene chloride	5.243	6.659	-1.416
CH2Cl2	Methylene chloride	5.243	6.659	-1.416
(CH3)3CC(CH3)3	tetramethylbutane	14.223	15.610	-1.387
Cl2	Chlorine diatomic	3.229	4.610	-1.381
Si2H6	disilane	8.092	9.410	-1.317
H2Se	Hydrogen selenide	3.530	4.770	-1.241
AsH3	Arsine	4.234	5.468	-1.234
CH2Br2	dibromomethane	7.498	8.680	-1.182
CH3CH2Cl	Ethyl chloride	5.415	6.590	-1.175
SiH4	Silane	3.688	4.777	-1.089
SiH4	Silane	3.688	4.777	-1.089
C9H20	Nonane	16.284	17.370	-1.087
C2H3Cl	Ethene, chloro-	5.347	6.410	-1.063
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	6.968	8.030	-1.062
CH3Br	methyl bromide	4.555	5.610	-1.055
HBr	hydrogen bromide	2.574	3.616	-1.042
BrCN	Cyanogen bromide	4.789	5.824	-1.034
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	5.476	6.499	-1.023
Br2	Bromine diatomic	5.411	6.431	-1.020
CH3SCH3	Dimethyl sulfide	6.539	7.550	-1.011
CH3SCH3	Dimethyl sulfide	6.540	7.550	-1.010
C10H22	Decane	18.089	19.100	-1.010
C2H4S	Thiirane	5.903	6.910	-1.007
C2H4S	Thiirane	5.903	6.910	-1.007
CCl2O	Phosgene	5.784	6.790	-1.006
H2S	Hydrogen sulfide	2.635	3.631	-0.996
H2S	Hydrogen sulfide	2.635	3.631	-0.995
H2S	Hydrogen sulfide	2.635	3.631	-0.995
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	7.168	8.150	-0.982
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	5.520	6.499	-0.980
CH2ClCH2Cl	Ethane, 1,2-dichloro-	7.027	8.000	-0.974
CHCl3	Chloroform	7.171	8.129	-0.958
CH3Cl	Methyl chloride	3.459	4.416	-0.957
CH3Cl	Methyl chloride	3.459	4.416	-0.957
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	7.455	8.401	-0.946
CCl4	Carbon tetrachloride	9.068	10.002	-0.934
HCl	Hydrogen chloride	1.588	2.515	-0.926
HCl	Hydrogen chloride	1.589	2.515	-0.926
CH3CH2SH	ethanethiol	6.483	7.380	-0.897
CH3CH2SH	ethanethiol	6.483	7.380	-0.897
CHClCCl2	Trichloroethylene	8.877	9.751	-0.873
CH3CH2CH2CN	Butanenitrile	7.539	8.400	-0.861
OCS	Carbonyl sulfide	4.243	5.090	-0.847
CH2ClCH2OH	2-Chloroethanol	6.041	6.880	-0.839
C4H10O	Methyl propyl ether	8.047	8.860	-0.813
CH2CHCHCH2	1,3-Butadiene	8.075	8.881	-0.805
CH2CCl2	Ethene, 1,1-dichloro-	7.036	7.830	-0.794
CH3CH2SH	ethanethiol	6.588	7.380	-0.792
CH2ClCH2Cl	Ethane, 1,2-dichloro-	7.219	8.000	-0.781
CH2FCl	fluorochloromethane	3.731	4.509	-0.779
PH3	Phosphine	3.473	4.237	-0.763
PH3	Phosphine	3.475	4.237	-0.762
NH2CH2CH2CH3	1-Propanamine	6.949	7.700	-0.751
CH3CCH	propyne	4.799	5.550	-0.751
As4	Arsenic tetramer	16.561	17.293	-0.733
C2H6O2S	Dimethyl sulfone	7.668	8.401	-0.732
C2H6O2S	Dimethyl sulfone	7.669	8.401	-0.732
C5H10O	3-Pentanone	9.200	9.930	-0.730
CHCCH2CH3	1-Butyne	6.698	7.410	-0.712
CF2Cl2	difluorodichloromethane	5.673	6.370	-0.697
CF2Cl2	difluorodichloromethane	5.673	6.370	-0.697
CH3CH2CH2CH3	Butane	7.335	8.020	-0.685
CH3CH2CH2CH3	Butane	7.335	8.020	-0.685
C2H5Br	Ethyl bromide	6.599	7.280	-0.681
CH3OCH3	Dimethyl ether	4.507	5.160	-0.652
CH3OCH3	Dimethyl ether	4.507	5.160	-0.652
CH3CH2NH2	Ethylamine	5.220	5.870	-0.650
CH3CH2OH	Ethanol	4.473	5.112	-0.640
CH3CH2OH	Ethanol	4.473	5.112	-0.640
C5H8O	Cyclopentanone	8.628	9.250	-0.621
C4H10O	Ethoxy ethane	8.112	8.730	-0.618
C2H2	Acetylene	2.872	3.487	-0.615
C2H2	Acetylene	2.872	3.487	-0.615
C3H6	Cyclopropane	5.036	5.640	-0.604
C3H6	Cyclopropane	5.036	5.640	-0.604
CH3SH	Methanethiol	4.585	5.186	-0.601
CH3SH	Methanethiol	4.585	5.186	-0.601
CH3SH	Methanethiol	4.586	5.186	-0.601
CH2CO	Ketene	3.805	4.400	-0.595
CH2CO	Ketene	3.805	4.400	-0.595
B2H6	Diborane	4.525	5.115	-0.591
B2H6	Diborane	4.525	5.115	-0.591
B2H6	Diborane	4.525	5.115	-0.591
C6H12	hex-1-ene	11.066	11.650	-0.584
CF3Cl	Methane, chlorotrifluoro-	4.074	4.650	-0.576
O3	Ozone	2.507	3.079	-0.572
O3	Ozone	2.508	3.079	-0.572
C2H4O	Ethylene oxide	3.862	4.431	-0.569
C2H4O	Ethylene oxide	3.862	4.431	-0.569
N2H4	Hydrazine	2.904	3.460	-0.556
N2H4	Hydrazine	2.904	3.460	-0.556
CF3Br	Bromotrifluoromethane	5.103	5.650	-0.548
C2N2	Cyanogen	4.475	5.015	-0.540
CH3CH2CHO	Propanal	5.818	6.350	-0.531
CH3CH2CHO	Propanal	5.819	6.350	-0.531
N2O4	Dinitrogen tetroxide	5.973	6.495	-0.521
N2O4	Dinitrogen tetroxide	5.974	6.495	-0.521
CH2CHCHO	Acrolein	5.861	6.379	-0.518
C2H4	Ethylene	3.676	4.188	-0.511
C2H4	Ethylene	3.676	4.188	-0.511
CH3OH	Methyl alcohol	2.703	3.210	-0.506
CH3OH	Methyl alcohol	2.703	3.210	-0.506
C2H5CN	ethyl cyanide	5.734	6.240	-0.506
CH3OH	Methyl alcohol	2.704	3.210	-0.506
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	7.549	8.049	-0.500
CH2C(CH3)CH3	1-Propene, 2-methyl-	7.382	7.880	-0.498
C5H11N	Piperidine	9.822	10.320	-0.498
H2CO	Formaldehyde	2.278	2.770	-0.492
H2CO	Formaldehyde	2.278	2.770	-0.492
H2CO	Formaldehyde	2.278	2.770	-0.492
CHF2Cl	difluorochloromethane	3.956	4.440	-0.483
NH3	Ammonia	1.621	2.103	-0.482
NH3	Ammonia	1.621	2.103	-0.482
NH3	Ammonia	1.621	2.103	-0.482
C3H7OH	1-Propanol	6.207	6.670	-0.463
H2O	Water	1.042	1.501	-0.459
H2O	Water	1.042	1.501	-0.459
CH3SOCH3	Dimethyl sulfoxide	7.511	7.969	-0.459
CH3COOH	Acetic acid	4.699	5.149	-0.450
C2H6	Ethane	3.779	4.226	-0.447
C2H6	Ethane	3.779	4.226	-0.447
C2H6	Ethane	3.779	4.226	-0.447
HCN	Hydrogen cyanide	2.148	2.593	-0.446
HCN	Hydrogen cyanide	2.148	2.593	-0.446
C4H8O2	Ethyl acetate	8.178	8.620	-0.442
CH2F2	Methane, difluoro-	2.324	2.761	-0.436
CH2F2	Methane, difluoro-	2.324	2.761	-0.436
HCOOC2H5	Ethyl formate	6.446	6.880	-0.435
CH3CHCHCH3	2-Butene, (E)-	7.447	7.880	-0.434
C5H5N	Pyridine	9.060	9.493	-0.433
CH3COOCH3	methyl acetate	6.382	6.811	-0.429
CH3NH2	methyl amine	3.327	3.754	-0.426
CH3NH2	methyl amine	3.327	3.754	-0.426
CH3NH2	methyl amine	3.327	3.754	-0.426
N2O	Nitrous oxide	2.578	2.998	-0.420
N2O	Nitrous oxide	2.578	2.998	-0.420
CH4	Methane	2.031	2.448	-0.417
CH4	Methane	2.031	2.448	-0.417
H2	Hydrogen diatomic	0.372	0.787	-0.416
GeH4	Germane	4.364	4.770	-0.406
GeH4	Germane	4.364	4.770	-0.406
CH2CHCH3	Propene	5.583	5.990	-0.406
CH2CHCH3	Propene	5.584	5.990	-0.406
NO2	Nitrogen dioxide	2.506	2.910	-0.404
NO2	Nitrogen dioxide	2.506	2.910	-0.404
NO2	Nitrogen dioxide	2.506	2.910	-0.404
CH3COCH3	Acetone	5.879	6.270	-0.391
CH3COCH3	Acetone	5.879	6.270	-0.390
CH3OCHO	methyl formate	4.668	5.050	-0.382
CH2CHCH2CH3	1-Butene	7.449	7.830	-0.381
CH3F	Methyl fluoride	2.160	2.540	-0.380
CH3F	Methyl fluoride	2.160	2.540	-0.379
C4H4O	Furan	6.853	7.230	-0.377
C4H4O	Furan	6.853	7.230	-0.377
C4H8O2	1,4-Dioxane	8.054	8.430	-0.376
SO2	Sulfur dioxide	3.511	3.882	-0.371
SO2	Sulfur dioxide	3.512	3.882	-0.371
C6H5CHO	benzaldehyde	12.433	12.800	-0.367
C3H8	Propane	5.569	5.921	-0.352
C3H8	Propane	5.569	5.921	-0.352
C3H8	Propane	5.569	5.921	-0.352
CH3NO2	Methane, nitro-	4.448	4.800	-0.351
CHOCHCHCH3	2-Butenal	8.152	8.500	-0.348
C3H4N2	1H-Pyrazole	6.886	7.230	-0.344
CH3CN	Acetonitrile	3.949	4.280	-0.331
BF3	Borane, trifluoro-	2.104	2.420	-0.315
C4H2	Diacetylene	6.503	6.811	-0.308
CH2CHCHO	Acrolein	6.077	6.379	-0.303
CH2CHCHO	Acrolein	6.077	6.379	-0.303
HCOOH	Formic acid	3.019	3.319	-0.301
HCOOH	Formic acid	3.019	3.319	-0.301
HCOOH	Formic acid	3.019	3.319	-0.300
CHF3	Methane, trifluoro-	2.503	2.801	-0.297
CO2	Carbon dioxide	2.224	2.507	-0.284
CO2	Carbon dioxide	2.224	2.507	-0.284
CH3NHCH3	Dimethylamine	5.172	5.447	-0.275
C2H5F	fluoroethane	3.900	4.164	-0.264
NO	Nitric oxide	1.437	1.698	-0.261
NO	Nitric oxide	1.437	1.698	-0.261
C2H5SC2H5	Diethyl sulfide	10.289	10.549	-0.261
SO3	Sulfur trioxide	4.038	4.297	-0.260
O2	Oxygen diatomic	1.309	1.562	-0.253
O2	Oxygen diatomic	1.309	1.562	-0.253
C4H5N	Pyrrole	7.705	7.940	-0.235
C4H5N	Pyrrole	7.705	7.940	-0.235
NF3	Nitrogen trifluoride	2.577	2.810	-0.233
HCOOH	Formic acid	3.093	3.319	-0.226
HF	Hydrogen fluoride	0.578	0.800	-0.222
GeF4	Germanium tetrafluoride	3.832	4.050	-0.218
CF3CHF2	pentafluoroethane	4.406	4.623	-0.217
C3H4N2	1H-Imidazole	6.881	7.090	-0.209
C3H4N2	1H-Imidazole	6.881	7.090	-0.209
CO	Carbon monoxide	1.767	1.953	-0.186
CH2CCH2	allene	5.507	5.690	-0.183
C3H6O3	1,3,5-Trioxane	6.854	7.020	-0.166
SeF6	Selenium hexafluoride	5.156	5.320	-0.163
H2+	Hydrogen cation	0.314	0.469	-0.155
N2	Nitrogen diatomic	1.556	1.710	-0.154
N2	Nitrogen diatomic	1.556	1.710	-0.154
N2	Nitrogen diatomic	1.556	1.710	-0.154
F2	Fluorine diatomic	1.019	1.160	-0.141
F2	Fluorine diatomic	1.019	1.160	-0.141
CH3CHO	Acetaldehyde	4.162	4.278	-0.116
Ne	Neon atom	0.268	0.381	-0.113
C6H6	Benzene	9.858	9.959	-0.101
SF6	Sulfur Hexafluoride	4.413	4.490	-0.077
C10H8	naphthalene	17.362	17.400	-0.038
C6H4Cl2	1,3-dichlorobenzene	13.723	13.729	-0.006
C4H4S	Thiophene	9.005	9.010	-0.005
PF5	Phosphorus pentafluoride	3.670	3.650	0.020
C3H2N2	Malononitrile	5.907	5.790	0.118
C3F6	hexafluoropropene	6.115	5.838	0.277
C5H8	Spiropentane	8.369	8.049	0.320
N2	Nitrogen diatomic	2.541	1.710	0.831
C60	Buckminsterfullerene	80.945	79.000	1.945
C10H8	Azulene	19.080	15.520	3.560
CaO	Calcium monoxide	12.354	2.841	9.514