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 MP2/6-31G(2df,p)

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	7.229
CaO	Calcium monoxide	-13.527	2.841	-16.368
NaLi	lithium sodium	34.181	39.999	-5.819
N2	Nitrogen diatomic	-3.467	1.710	-5.177
NO2	Nitrogen dioxide	-2.081	2.910	-4.991
NO2	Nitrogen dioxide	-1.943	2.910	-4.853
NO2	Nitrogen dioxide	-1.943	2.910	-4.853
C16H10	Pyrene	25.255	29.720	-4.465
SiH3Cl	chlorosilane	4.913	9.113	-4.200
SiH3Cl	chlorosilane	4.913	9.113	-4.200
ClF3	Chlorine trifluoride	3.364	7.483	-4.120
ClF3	Chlorine trifluoride	3.835	7.483	-3.648
(CH3)3CC(CH3)3	tetramethylbutane	12.485	15.610	-3.124
C10H22	Decane	16.198	19.100	-2.902
C9H20	Nonane	14.569	17.370	-2.801
C6H15N	triethylamine	10.811	13.380	-2.569
C10H8	naphthalene	14.878	17.400	-2.521
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	15.525	17.886	-2.360
PCl3	Phosphorus trichloride	8.439	10.634	-2.195
C6H5CHO	benzaldehyde	10.620	12.800	-2.181
PBr3	Phosphorus tribromide	12.218	14.380	-2.162
PBr3	Phosphorus tribromide	12.218	14.380	-2.162
C6H12	hex-1-ene	9.508	11.650	-2.143
AsCl3	Arsenous trichloride	9.316	11.370	-2.054
CCl3CHO	trichloroacetaldehyde	8.452	10.500	-2.048
BCl3	Borane, trichloro-	6.655	8.700	-2.045
GeCl4	Germanium Tetrachloride	10.477	12.490	-2.014
CH3CHBrCH3	i-propyl bromide	7.634	9.600	-1.966
Cl2CS	Thiophosgene	7.616	9.573	-1.957
HCCCl	Chloroacetylene	4.128	6.070	-1.941
HCCCl	Chloroacetylene	4.129	6.070	-1.941
CHBr3	bromoform	9.947	11.840	-1.893
As4	Arsenic tetramer	15.429	17.293	-1.864
Si2H6	disilane	7.575	9.410	-1.835
C3H7OC3H7	di-n-propyl ether	10.399	12.219	-1.821
C2H6O2S	Dimethyl sulfone	6.585	8.401	-1.815
C2H3Br	vinyl bromide	5.813	7.590	-1.777
C5H10O	3-Pentanone	8.174	9.930	-1.756
CH3CH(NH2)CH3	2-Propanamine	6.017	7.769	-1.752
C2H3Cl	Ethene, chloro-	4.675	6.410	-1.736
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	6.306	8.030	-1.724
CH2Cl2	Methylene chloride	4.940	6.659	-1.720
CH2Cl2	Methylene chloride	4.940	6.659	-1.719
CH3CH2CH2CN	Butanenitrile	6.687	8.400	-1.713
CCl4	Carbon tetrachloride	8.296	10.002	-1.706
CHCCH2CH3	1-Butyne	5.706	7.410	-1.704
CS2	Carbon disulfide	7.046	8.749	-1.703
CH3SCH3	Dimethyl sulfide	5.855	7.550	-1.695
CH3SCH3	Dimethyl sulfide	5.856	7.550	-1.694
C4H5N	Pyrrole	6.252	7.940	-1.688
NH2CH2CH2CH3	1-Propanamine	6.012	7.700	-1.687
C5H10	Cyclopentane	7.487	9.170	-1.683
C4H10O	Methyl propyl ether	7.180	8.860	-1.680
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	6.733	8.401	-1.668
CH3CH2Cl	Ethyl chloride	4.946	6.590	-1.643
C6H6	Benzene	8.326	9.959	-1.633
CH3CHCl2	Ethane, 1,1-dichloro-	6.544	8.161	-1.616
C5H8O	Cyclopentanone	7.640	9.250	-1.609
C2H4S	Thiirane	5.317	6.910	-1.593
C2H4S	Thiirane	5.317	6.910	-1.593
CH3CH2SH	ethanethiol	5.788	7.380	-1.592
CH2C(CH3)CH3	1-Propene, 2-methyl-	6.292	7.880	-1.589
CH3CH2SH	ethanethiol	5.806	7.380	-1.574
CH2ClCH2Cl	Ethane, 1,2-dichloro-	6.434	8.000	-1.567
C4H4O	Furan	5.667	7.230	-1.563
CH3SOCH3	Dimethyl sulfoxide	6.414	7.969	-1.555
C6H4Cl2	1,3-dichlorobenzene	12.184	13.729	-1.545
CH2CHCH2CH3	1-Butene	6.291	7.830	-1.539
CSe2	Carbon diselenide	9.731	11.269	-1.538
CHCl3	Chloroform	6.604	8.129	-1.526
CHCl3	Chloroform	6.604	8.129	-1.525
CH3CH(CH3)CH3	Isobutane	6.508	8.009	-1.501
CH3CH(CH3)CH3	Isobutane	6.511	8.009	-1.499
C4H10O	Ethoxy ethane	7.232	8.730	-1.498
CH2CCl2	Ethene, 1,1-dichloro-	6.334	7.830	-1.496
CH3CH2CH2CH3	Butane	6.547	8.020	-1.473
C4H10O	1-Butanol	7.099	8.570	-1.471
CHFCl2	fluorodichloromethane	5.140	6.611	-1.471
CH2Br2	dibromomethane	7.210	8.680	-1.470
CH2Br2	dibromomethane	7.210	8.680	-1.470
C4H10O	1-Butanol	7.100	8.570	-1.469
CH2CHCHO	Acrolein	4.917	6.379	-1.463
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	5.041	6.499	-1.458
CH3CCH	propyne	4.096	5.550	-1.454
CH3CCH	propyne	4.096	5.550	-1.454
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	5.058	6.499	-1.441
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	6.636	8.049	-1.413
C3H4N2	1H-Imidazole	5.677	7.090	-1.412
CH3CH2NH2	Ethylamine	4.468	5.870	-1.401
C4H2	Diacetylene	5.417	6.811	-1.393
CCl2O	Phosgene	5.397	6.790	-1.393
CH2ClCH2OH	2-Chloroethanol	5.493	6.880	-1.387
CH3CH2CH2Br	n-propyl bromide	7.704	9.070	-1.366
CH3CH2COOH	Propanoic Acid	5.619	6.960	-1.341
CH2CHCHO	Acrolein	5.040	6.379	-1.340
CH2CHCHO	Acrolein	5.040	6.379	-1.339
O3	Ozone	1.744	3.079	-1.335
C4H8O2	Ethyl acetate	7.304	8.620	-1.316
CH2CHCH3	Propene	4.686	5.990	-1.303
CH2CHCH3	Propene	4.686	5.990	-1.303
P	Phosphorus atom	2.379	3.630	-1.251
C3H7ONO	Propyl nitrite	7.257	8.500	-1.243
CH3CH2CHO	Propanal	5.113	6.350	-1.237
Cl2	Chlorine diatomic	3.378	4.610	-1.232
BBr3	Boron tribromide	10.146	11.351	-1.205
SiH4	Silane	3.573	4.777	-1.204
SiH4	Silane	3.575	4.777	-1.203
C2H5Br	Ethyl bromide	6.079	7.280	-1.201
C2H5Br	Ethyl bromide	6.080	7.280	-1.201
C3H6	Cyclopropane	4.450	5.640	-1.190
BrCN	Cyanogen bromide	4.641	5.824	-1.183
CH3COCH3	Acetone	5.115	6.270	-1.155
C2H5CN	ethyl cyanide	5.089	6.240	-1.151
PF3	Phosphorus trifluoride	3.266	4.414	-1.148
C3H7OH	1-Propanol	5.522	6.670	-1.148
CH3CHOHCH3	Isopropyl alcohol	5.523	6.670	-1.147
C2H4	Ethylene	3.041	4.188	-1.147
C2H4	Ethylene	3.042	4.188	-1.146
C2H2	Acetylene	2.346	3.487	-1.140
C3H7OH	1-Propanol	5.530	6.670	-1.140
CH3OCH3	Dimethyl ether	4.022	5.160	-1.138
CH3OCH3	Dimethyl ether	4.022	5.160	-1.137
HCOOC2H5	Ethyl formate	5.752	6.880	-1.129
CH3Br	methyl bromide	4.492	5.610	-1.118
CH3Br	methyl bromide	4.492	5.610	-1.118
CH3CH2OH	Ethanol	3.997	5.112	-1.115
CH3CH2OH	Ethanol	3.997	5.112	-1.115
CF2Cl2	difluorodichloromethane	5.266	6.370	-1.105
CF2Cl2	difluorodichloromethane	5.267	6.370	-1.104
CH2CCH2	allene	4.594	5.690	-1.096
CH2CO	Ketene	3.310	4.400	-1.090
CH2CO	Ketene	3.310	4.400	-1.090
H2S	Hydrogen sulfide	2.542	3.631	-1.088
H2S	Hydrogen sulfide	2.543	3.631	-1.088
H2S	Hydrogen sulfide	2.543	3.631	-1.088
H2Se	Hydrogen selenide	3.697	4.770	-1.073
H2Se	Hydrogen selenide	3.697	4.770	-1.073
H2Se	Hydrogen selenide	3.697	4.770	-1.073
CH3Cl	Methyl chloride	3.348	4.416	-1.068
CH3Cl	Methyl chloride	3.349	4.416	-1.067
N2H4	Hydrazine	2.397	3.460	-1.063
N2H4	Hydrazine	2.397	3.460	-1.063
CH3COOH	Acetic acid	4.107	5.149	-1.042
C3H6O3	1,3,5-Trioxane	5.978	7.020	-1.041
CH3CONH2	Acetamide	4.629	5.670	-1.040
AsH3	Arsine	4.436	5.468	-1.032
C2N2	Cyanogen	3.983	5.015	-1.031
SeF6	Selenium hexafluoride	4.290	5.320	-1.030
N(CH3)3	Trimethylamine	6.078	7.076	-0.997
CH3SH	Methanethiol	4.198	5.186	-0.988
CH3SH	Methanethiol	4.198	5.186	-0.988
CH2FCl	fluorochloromethane	3.531	4.509	-0.979
CH3NHCH3	Dimethylamine	4.499	5.447	-0.948
C2H4O	Ethylene oxide	3.485	4.431	-0.946
C2H4O	Ethylene oxide	3.485	4.431	-0.946
C3H8	Propane	4.983	5.921	-0.939
C3H8	Propane	4.983	5.921	-0.939
B2H6	Diborane	4.182	5.115	-0.934
B2H6	Diborane	4.183	5.115	-0.932
CHONH2	formamide	3.160	4.080	-0.920
CHONH2	formamide	3.160	4.080	-0.920
CHONH2	formamide	3.160	4.080	-0.920
GeF4	Germanium tetrafluoride	3.131	4.050	-0.919
CH3OCHO	methyl formate	4.138	5.050	-0.913
CF3Cl	Methane, chlorotrifluoro-	3.757	4.650	-0.893
PH3	Phosphine	3.355	4.237	-0.882
PH3	Phosphine	3.355	4.237	-0.881
PH3	Phosphine	3.355	4.237	-0.881
CH3NO2	Methane, nitro-	3.929	4.800	-0.871
OCS	Carbonyl sulfide	4.220	5.090	-0.870
OCS	Carbonyl sulfide	4.220	5.090	-0.870
CH3NH2	methyl amine	2.910	3.754	-0.843
CH3NH2	methyl amine	2.911	3.754	-0.843
CH3NH2	methyl amine	2.911	3.754	-0.843
HCl	Hydrogen chloride	1.688	2.515	-0.827
HCl	Hydrogen chloride	1.688	2.515	-0.827
HCl	Hydrogen chloride	1.688	2.515	-0.827
C2H6	Ethane	3.444	4.226	-0.782
C2H6	Ethane	3.445	4.226	-0.781
CH3OH	Methyl alcohol	2.442	3.210	-0.768
CH3CN	Acetonitrile	3.526	4.280	-0.753
NH3	Ammonia	1.359	2.103	-0.744
NH3	Ammonia	1.359	2.103	-0.744
NH3	Ammonia	1.359	2.103	-0.744
SO2	Sulfur dioxide	3.146	3.882	-0.736
SO2	Sulfur dioxide	3.147	3.882	-0.736
HBr	hydrogen bromide	2.886	3.616	-0.730
H2CO	Formaldehyde	2.052	2.770	-0.717
H2CO	Formaldehyde	2.052	2.770	-0.717
H2CO	Formaldehyde	2.053	2.770	-0.717
CF3CHF2	pentafluoroethane	3.913	4.623	-0.710
HCOOH	Formic acid	2.611	3.319	-0.708
HCOOH	Formic acid	2.611	3.319	-0.708
HCN	Hydrogen cyanide	1.895	2.593	-0.698
HCN	Hydrogen cyanide	1.895	2.593	-0.698
HCN	Hydrogen cyanide	1.895	2.593	-0.698
SO3	Sulfur trioxide	3.622	4.297	-0.675
HCOOH	Formic acid	2.653	3.319	-0.666
CH3CHO	Acetaldehyde	3.617	4.278	-0.661
CH3CHO	Acetaldehyde	3.617	4.278	-0.661
SF6	Sulfur Hexafluoride	3.836	4.490	-0.654
SF6	Sulfur Hexafluoride	3.836	4.490	-0.654
CH2F2	Methane, difluoro-	2.142	2.761	-0.619
CH2F2	Methane, difluoro-	2.143	2.761	-0.618
F2SO	Thionyl Fluoride	3.309	3.927	-0.618
NF3	Nitrogen trifluoride	2.196	2.810	-0.614
NF3	Nitrogen trifluoride	2.196	2.810	-0.614
C2H5F	fluoroethane	3.555	4.164	-0.609
H2O	Water	0.914	1.501	-0.587
H2O	Water	0.914	1.501	-0.587
H2O	Water	0.914	1.501	-0.587
N2O	Nitrous oxide	2.425	2.998	-0.573
N2O	Nitrous oxide	2.425	2.998	-0.573
N2O	Nitrous oxide	2.426	2.998	-0.572
NO	Nitric oxide	1.135	1.698	-0.564
NO	Nitric oxide	1.135	1.698	-0.563
CHF3	Methane, trifluoro-	2.246	2.801	-0.555
CHF3	Methane, trifluoro-	2.247	2.801	-0.554
CH4	Methane	1.905	2.448	-0.543
CH4	Methane	1.905	2.448	-0.543
O2	Oxygen diatomic	1.021	1.562	-0.541
O2	Oxygen diatomic	1.021	1.562	-0.541
O2	Oxygen diatomic	1.035	1.562	-0.527
CH3F	Methyl fluoride	2.031	2.540	-0.509
CH3F	Methyl fluoride	2.032	2.540	-0.508
CO	Carbon monoxide	1.449	1.953	-0.504
CO	Carbon monoxide	1.449	1.953	-0.504
C3F6	hexafluoropropene	5.407	5.838	-0.431
H2	Hydrogen diatomic	0.361	0.787	-0.426
CO	Carbon monoxide	1.566	1.953	-0.387
FCN	Cyanogen fluoride	2.168	2.550	-0.382
PF5	Phosphorus pentafluoride	3.285	3.650	-0.365
CO2	Carbon dioxide	2.159	2.507	-0.348
CO2	Carbon dioxide	2.159	2.507	-0.348
N2	Nitrogen diatomic	1.389	1.710	-0.321
N2	Nitrogen diatomic	1.389	1.710	-0.321
N2	Nitrogen diatomic	1.389	1.710	-0.321
GeH4	Germane	4.475	4.770	-0.295
GeH4	Germane	4.475	4.770	-0.295
HF	Hydrogen fluoride	0.558	0.800	-0.242
HF	Hydrogen fluoride	0.558	0.800	-0.242
HF	Hydrogen fluoride	0.558	0.800	-0.242
F2	Fluorine diatomic	0.929	1.160	-0.232
H2+	Hydrogen cation	0.324	0.469	-0.145
C10H8	Azulene	16.493	15.520	0.973