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
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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

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III.G.11.

Comparison of polarizabilities for LSDA/TZVP

species	name	calculated	experimental	difference
C₄H₈O₂	Butanoic acid	8.406
ClF₃	Chlorine trifluoride	3.404	7.483	-4.079
ClF₃	Chlorine trifluoride	3.928	7.483	-3.555
PBr₃	Phosphorus tribromide	11.473	14.380	-2.906
AsCl₃	Arsenous trichloride	8.806	11.370	-2.564
Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	15.328	17.886	-2.558
CSe₂	Carbon diselenide	8.851	11.269	-2.419
As₄	Arsenic tetramer	15.164	17.293	-2.129
Cl₂	Chlorine diatomic	2.663	4.610	-1.947
Cl₂CS	Thiophosgene	7.705	9.573	-1.868
BeH₂	beryllium dihydride	2.558	4.340	-1.783
HCCCl	Chloroacetylene	4.398	6.070	-1.671
H₂Se	Hydrogen selenide	3.148	4.770	-1.622
BBr₃	Boron tribromide	9.930	11.351	-1.420
CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	7.026	8.401	-1.374
H₂S	Hydrogen sulfide	2.392	3.631	-1.239
HCl	Hydrogen chloride	1.373	2.515	-1.141
CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	5.397	6.499	-1.102
AsH₃	Arsine	4.390	5.468	-1.078
CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	5.457	6.499	-1.042
O₃	Ozone	2.176	3.079	-0.904
CH₃CH₂SH	ethanethiol	6.544	7.380	-0.836
CH₃SH	Methanethiol	4.414	5.186	-0.773
C₂H₂	Acetylene	2.728	3.487	-0.759
C₂H₆O₂S	Dimethyl sulfone	7.647	8.401	-0.753
(CH₃)₃CC(CH₃)₃	tetramethylbutane	14.898	15.610	-0.712
SO₂	Sulfur dioxide	3.174	3.882	-0.708
N₂H₄	Hydrazine	2.753	3.460	-0.707
SeF₆	Selenium hexafluoride	4.642	5.320	-0.678
NO₂	Nitrogen dioxide	2.270	2.910	-0.640
C₂N₂	Cyanogen	4.376	5.015	-0.638
CHCCH₂CH₃	1-Butyne	6.800	7.410	-0.610
NH₃	Ammonia	1.539	2.103	-0.564
N₂O	Nitrous oxide	2.436	2.998	-0.562
PH₃	Phosphine	3.705	4.237	-0.531
F₂SO	Thionyl Fluoride	3.400	3.927	-0.527
H₂O	Water	0.982	1.501	-0.519
SiH₄	Silane	4.264	4.777	-0.513
HCN	Hydrogen cyanide	2.089	2.593	-0.504
NH₂CH₂CH₂CH₃	1-Propanamine	7.226	7.700	-0.474
H₂CO	Formaldehyde	2.325	2.770	-0.445
C₃H₄N₂	1H-Imidazole	6.659	7.090	-0.431
O₂	Oxygen diatomic	1.132	1.562	-0.430
C₁₀H₈	naphthalene	16.978	17.400	-0.422
C₅H₈O	Cyclopentanone	8.831	9.250	-0.418
BF₃	Borane, trifluoro-	2.006	2.420	-0.414
C₆H₄Cl₂	1,3-dichlorobenzene	13.339	13.729	-0.390
F₂	Fluorine diatomic	0.781	1.160	-0.379
F₂	Fluorine diatomic	0.781	1.160	-0.379
CO₂	Carbon dioxide	2.134	2.507	-0.374
C₄H₂	Diacetylene	6.441	6.811	-0.369
HCOOH	Formic acid	2.961	3.319	-0.358
CH₃NH₂	methyl amine	3.404	3.754	-0.349
C₃H₆	Cyclopropane	5.292	5.640	-0.348
B₂H₆	Diborane	4.778	5.115	-0.338
C₄H₁₀O	Methyl propyl ether	8.523	8.860	-0.337
CH₃F	Methyl fluoride	2.220	2.540	-0.319
H₂	Hydrogen diatomic	0.469	0.787	-0.318
CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	7.733	8.049	-0.316
CH₂CHCH₃	Propene	5.674	5.990	-0.315
HF	Hydrogen fluoride	0.490	0.800	-0.310
HCOOH	Formic acid	3.034	3.319	-0.285
C₆H₁₂	hex-1-ene	11.406	11.650	-0.244
CH₂CHCH₂CH₃	1-Butene	7.590	7.830	-0.240
N₂	Nitrogen diatomic	1.481	1.710	-0.229
N₂	Nitrogen diatomic	1.481	1.710	-0.229
CH₄	Methane	2.226	2.448	-0.222
CO	Carbon monoxide	1.740	1.953	-0.213
CH₃CH₂CH₂CH₃	Butane	7.852	8.020	-0.168
C₄H₈O₂	Ethyl acetate	8.463	8.620	-0.157
C₂H₆	Ethane	4.083	4.226	-0.143
C₂H₆	Ethane	4.083	4.226	-0.143
C₃H₇ONO	Propyl nitrite	8.369	8.500	-0.131
H₂⁺	Hydrogen cation	0.353	0.469	-0.117
C₃F₆	hexafluoropropene	5.799	5.838	-0.040
GeH₄	Germane	4.825	4.770	0.055
C₃H₈	Propane	5.983	5.921	0.062
C₆₀	Buckminsterfullerene	79.168	79.000	0.168
C₁₀H₈	Azulene	18.438	15.520	2.918