National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

---

NIST policy on privacy, security, and accessibility.

---

© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

III.G.11.

Comparison of polarizabilities for PBE1PBE/3-21G*

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	6.500
C60	Buckminsterfullerene	64.472	79.000	-14.527
C16H10	Pyrene	23.439	29.720	-6.281
C24H12	Coronene	36.668	42.499	-5.831
NaLi	lithium sodium	34.933	39.999	-5.067
ClF3	Chlorine trifluoride	2.472	7.483	-5.011
SiH3Cl	chlorosilane	4.292	9.113	-4.821
ClF3	Chlorine trifluoride	2.951	7.483	-4.532
PBr3	Phosphorus tribromide	9.995	14.380	-4.385
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	13.503	17.886	-4.383
C10H8	naphthalene	13.491	17.400	-3.908
(CH3)3CC(CH3)3	tetramethylbutane	11.750	15.610	-3.860
C10H22	Decane	15.383	19.100	-3.717
C9H20	Nonane	13.827	17.370	-3.543
C6H5CHO	benzaldehyde	9.455	12.800	-3.345
CH2CHCHCH2	1,3-Butadiene	5.574	8.881	-3.307
CSe2	Carbon diselenide	7.973	11.269	-3.297
AsCl3	Arsenous trichloride	8.125	11.370	-3.245
C6H15N	triethylamine	10.183	13.380	-3.197
BBr3	Boron tribromide	8.308	11.351	-3.043
C6H4Cl2	1,3-dichlorobenzene	10.732	13.729	-2.997
CH2Br2	dibromomethane	5.727	8.680	-2.953
BCl3	Borane, trichloro-	5.776	8.700	-2.923
CCl4	Carbon tetrachloride	7.137	10.002	-2.865
Cl2CS	Thiophosgene	6.727	9.573	-2.845
CS2	Carbon disulfide	5.948	8.749	-2.800
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	5.608	8.401	-2.793
As4	Arsenic tetramer	14.553	17.293	-2.741
C6H12	hex-1-ene	8.958	11.650	-2.693
HCCCl	Chloroacetylene	3.387	6.070	-2.682
C2H6O2S	Dimethyl sulfone	5.763	8.401	-2.638
C6H6	Benzene	7.389	9.959	-2.571
CHCl3	Chloroform	5.616	8.129	-2.514
C4H5N	Pyrrole	5.429	7.940	-2.511
CH2Cl2	Methylene chloride	4.152	6.659	-2.508
C3H7OC3H7	di-n-propyl ether	9.712	12.219	-2.508
C5H10O	3-Pentanone	7.511	9.930	-2.418
CH2ClCH2Cl	Ethane, 1,2-dichloro-	5.584	8.000	-2.416
C3H7OC3H7	di-n-propyl ether	9.833	12.219	-2.386
Br2	Bromine diatomic	4.122	6.431	-2.310
C4H4O	Furan	4.933	7.230	-2.297
CH3SCH3	Dimethyl sulfide	5.253	7.550	-2.297
CH3CH2CH2CN	Butanenitrile	6.121	8.400	-2.279
Si2H6	disilane	7.154	9.410	-2.256
CHCCH2CH3	1-Butyne	5.172	7.410	-2.238
CH3SOCH3	Dimethyl sulfoxide	5.769	7.969	-2.201
C5H8O	Cyclopentanone	7.051	9.250	-2.198
C3H4N2	1H-Imidazole	4.892	7.090	-2.198
CH3CH2SH	ethanethiol	5.185	7.380	-2.195
NH2CH2CH2CH3	1-Propanamine	5.525	7.700	-2.175
CH3CH2SH	ethanethiol	5.210	7.380	-2.169
BrCN	Cyanogen bromide	3.655	5.824	-2.169
CF2Cl2	difluorodichloromethane	4.202	6.370	-2.169
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.342	6.499	-2.157
CF3Br	Bromotrifluoromethane	3.496	5.650	-2.155
C2H4S	Thiirane	4.760	6.910	-2.150
C4H10O	Methyl propyl ether	6.719	8.860	-2.141
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.364	6.499	-2.135
C2H5Br	Ethyl bromide	5.161	7.280	-2.120
C4H2	Diacetylene	4.711	6.811	-2.099
SeF6	Selenium hexafluoride	3.233	5.320	-2.087
CH2ClCH2OH	2-Chloroethanol	4.827	6.880	-2.054
CH2CHCHO	Acrolein	4.328	6.379	-2.051
BeH2	beryllium dihydride	2.292	4.340	-2.048
CH3Br	methyl bromide	3.563	5.610	-2.047
Cl2	Chlorine diatomic	2.565	4.610	-2.045
SF6	Sulfur Hexafluoride	2.477	4.490	-2.013
CH3CH2COOH	Propanoic Acid	4.952	6.960	-2.008
C4H8O2	Ethyl acetate	6.630	8.620	-1.990
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	6.062	8.049	-1.987
CH2CHCH2CH3	1-Butene	5.862	7.830	-1.968
C4H10O	1-Butanol	6.616	8.570	-1.953
C4H10O	Ethoxy ethane	6.789	8.730	-1.941
CH3CCH	propyne	3.613	5.550	-1.937
H2Se	Hydrogen selenide	2.843	4.770	-1.927
P	Phosphorus atom	1.711	3.630	-1.919
C3H7ONO	Propyl nitrite	6.595	8.500	-1.905
CH2CHCHO	Acrolein	4.478	6.379	-1.901
CF3Cl	Methane, chlorotrifluoro-	2.756	4.650	-1.894
CH3CH2CH2CH3	Butane	6.166	8.020	-1.853
CF3CHF2	pentafluoroethane	2.820	4.623	-1.803
HCOOC2H5	Ethyl formate	5.122	6.880	-1.758
C3F6	hexafluoropropene	4.088	5.838	-1.751
OCS	Carbonyl sulfide	3.342	5.090	-1.749
CH3CH2CHO	Propanal	4.610	6.350	-1.740
CH2CO	Ketene	2.674	4.400	-1.726
AsH3	Arsine	3.763	5.468	-1.705
C3H6O3	1,3,5-Trioxane	5.316	7.020	-1.704
HBr	hydrogen bromide	1.926	3.616	-1.690
CH2CHCH3	Propene	4.320	5.990	-1.670
CH2CHCH3	Propene	4.321	5.990	-1.669
C2H5CN	ethyl cyanide	4.584	6.240	-1.656
C2N2	Cyanogen	3.368	5.015	-1.647
CH3COCH3	Acetone	4.623	6.270	-1.646
N2	Nitrogen diatomic	0.067	1.710	-1.643
C2H2	Acetylene	1.877	3.487	-1.609
C2H2	Acetylene	1.877	3.487	-1.609
H2S	Hydrogen sulfide	2.025	3.631	-1.605
H2S	Hydrogen sulfide	2.026	3.631	-1.605
CH3Cl	Methyl chloride	2.820	4.416	-1.596
CH3Cl	Methyl chloride	2.820	4.416	-1.596
C3H7OH	1-Propanol	5.097	6.670	-1.573
N2H4	Hydrazine	1.890	3.460	-1.570
CHONH2	formamide	2.510	4.080	-1.570
CHONH2	formamide	2.510	4.080	-1.570
CH3SH	Methanethiol	3.640	5.186	-1.547
CH3SH	Methanethiol	3.640	5.186	-1.546
CH2CCH2	allene	4.146	5.690	-1.544
Xe	Xenon atom	2.462	4.005	-1.543
C3H6	Cyclopropane	4.100	5.640	-1.540
C3H6	Cyclopropane	4.100	5.640	-1.540
SiH4	Silane	3.253	4.777	-1.525
SiH4	Silane	3.253	4.777	-1.525
CH3NO2	Methane, nitro-	3.291	4.800	-1.509
SO3	Sulfur trioxide	2.792	4.297	-1.506
CH3OCH3	Dimethyl ether	3.663	5.160	-1.496
F2SO	Thionyl Fluoride	2.431	3.927	-1.496
PF5	Phosphorus pentafluoride	2.158	3.650	-1.492
C2H4	Ethylene	2.703	4.188	-1.485
C2H4	Ethylene	2.703	4.188	-1.484
SO2	Sulfur dioxide	2.407	3.882	-1.476
SO2	Sulfur dioxide	2.407	3.882	-1.475
GeF4	Germanium tetrafluoride	2.578	4.050	-1.472
CH3CH2OH	Ethanol	3.646	5.112	-1.466
O3	Ozone	1.645	3.079	-1.434
HCl	Hydrogen chloride	1.186	2.515	-1.329
HCl	Hydrogen chloride	1.186	2.515	-1.329
NO2	Nitrogen dioxide	1.614	2.910	-1.296
NO2	Nitrogen dioxide	1.615	2.910	-1.296
C2H4O	Ethylene oxide	3.141	4.431	-1.289
PH3	Phosphine	2.955	4.237	-1.282
PH3	Phosphine	2.956	4.237	-1.280
CHF3	Methane, trifluoro-	1.529	2.801	-1.272
HCOOH	Formic acid	2.064	3.319	-1.255
HCOOH	Formic acid	2.064	3.319	-1.255
N2O	Nitrous oxide	1.747	2.998	-1.251
N2O	Nitrous oxide	1.747	2.998	-1.251
C3H8	Propane	4.675	5.921	-1.247
C3H8	Propane	4.675	5.921	-1.247
HCOOH	Formic acid	2.111	3.319	-1.208
CH3NH2	methyl amine	2.546	3.754	-1.208
CH3NH2	methyl amine	2.546	3.754	-1.207
CH3CN	Acetonitrile	3.081	4.280	-1.199
NH3	Ammonia	0.947	2.103	-1.155
NH3	Ammonia	0.947	2.103	-1.155
NF3	Nitrogen trifluoride	1.655	2.810	-1.155
CH2F2	Methane, difluoro-	1.619	2.761	-1.141
BF3	Borane, trifluoro-	1.324	2.420	-1.095
C2H6	Ethane	3.137	4.226	-1.090
CH3OH	Methyl alcohol	2.131	3.210	-1.078
CH3OH	Methyl alcohol	2.132	3.210	-1.078
HCN	Hydrogen cyanide	1.517	2.593	-1.077
HCN	Hydrogen cyanide	1.517	2.593	-1.077
H2CO	Formaldehyde	1.695	2.770	-1.075
H2CO	Formaldehyde	1.695	2.770	-1.075
CH3CHO	Acetaldehyde	3.204	4.278	-1.074
B2H6	Diborane	4.042	5.115	-1.073
B2H6	Diborane	4.043	5.115	-1.073
C2H6	Ethane	3.201	4.226	-1.025
C2H6	Ethane	3.201	4.226	-1.025
C2H6	Ethane	3.201	4.226	-1.025
CO2	Carbon dioxide	1.529	2.507	-0.978
CO2	Carbon dioxide	1.529	2.507	-0.978
H2O	Water	0.612	1.501	-0.889
H2O	Water	0.612	1.501	-0.889
CH3F	Methyl fluoride	1.688	2.540	-0.852
CH3F	Methyl fluoride	1.688	2.540	-0.852
GeH4	Germane	3.925	4.770	-0.845
O2	Oxygen diatomic	0.719	1.562	-0.843
GeH4	Germane	3.928	4.770	-0.842
NO	Nitric oxide	0.880	1.698	-0.818
NO	Nitric oxide	0.880	1.698	-0.818
O2	Oxygen diatomic	0.798	1.562	-0.764
O2	Oxygen diatomic	0.798	1.562	-0.764
CH4	Methane	1.711	2.448	-0.737
CH4	Methane	1.712	2.448	-0.736
CO	Carbon monoxide	1.248	1.953	-0.705
N2	Nitrogen diatomic	1.024	1.710	-0.686
N2	Nitrogen diatomic	1.024	1.710	-0.686
N2	Nitrogen diatomic	1.024	1.710	-0.686
F2	Fluorine diatomic	0.484	1.160	-0.677
C10H8	Azulene	14.939	15.520	-0.581
HF	Hydrogen fluoride	0.254	0.800	-0.546
K	Potassium atom	51.032	43.400	7.632
CaO	Calcium monoxide	13.004	2.841	10.164