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

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III.F.1. (I.A.4.)

List of which barriers to internal rotation calculations are completed at MP2 /cc-pVTZ

Species	Name	Rotor type
C2H4+	Ethylene cation	CH2
CH3CH	methylmethylene	CH
C2H6	Ethane	CH3
CH3SiH3	methyl silane	CH3
Si2H6	disilane	SiH3
N2H4	Hydrazine	NH2
BH3PH3	borane phosphine	BH3
BH3NH3	borane ammonia	BH3
CH3NH3+	protonated methylamine	CH3
HOCH	hydroxycarbene	OH
H2O2	Hydrogen peroxide	OH
H2O2+	Hydrogen peroxide cation	OH
HOSH	hydrogen thioperoxide	OH
H2S2	Disulfane	SH
NH2OH	hydroxylamine	OH
CH3OH	Methyl alcohol	OH
CH3OH+	Methyl alcohol cation	OH
CH3SH	Methanethiol	SH
CH3SeH	Methane selenol	SeH
CH2CHCH3	Propene	CH3
NH2CN	cyanamide	NH2 wag
CH3NHCH3	Dimethylamine	CH3
CH3NHCH3	Dimethylamine	CH3
HOCO	Hydrocarboxyl radical	OH
HNO2	Nitrous acid	OH
HCOOH	Formic acid	OH
HSSSH	trisulfane	SH
CHONH2	formamide	NH2
CH3OO	methylperoxy radical	CH3
CH2CHOH	ethenol	OH
CH3CHO	Acetaldehyde	CH3
CH3CHS	Thioacetaldehyde	CH3
CH3OOH	Methyl peroxide	OH
CH3OOH	Methyl peroxide	CH3
CH3CH2O	Ethoxy radical	CH3
CH3CH2OH	Ethanol	OH
CH3CH2OH	Ethanol	CH3
CH3OCH3	Dimethyl ether	CH3
CH3OCH3	Dimethyl ether	CH3
CH3CH2SH	ethanethiol	CH3
CH3CH2SH	ethanethiol	SH
CH3SCH3	Dimethyl sulfide	CH3
HOClO	Chlorous acid	OClOH
CH2FOH	fluoromethanol	OH
C2H5F	fluoroethane	CH3
CH3CH2Cl	Ethyl chloride	CH3
C2H5Br	Ethyl bromide	CH3
CH2CCHCH3	1,2-Butadiene	CH3
CH2CHCHCH2	1,3-Butadiene	C2H3
CH3CH2CH2CH3	Butane	CH2CH3
C2H5CN	ethyl cyanide	CH3
NH2CH2CH2CH3	1-Propanamine	NH2
ONNO	NO dimer	NO
ONNO	NO dimer	NO
HNO3	Nitric acid	OH
C2H2O2	Ethanedial	CHO
HOCH2CN	cyanomethanol	OH
CH3COO-	acetate anion	CH3
CH3ONO	Methyl nitrite	NO
C3H4O	allenol	OH
C3H4O	Methylketene	CH3
CH2CHCHO	Acrolein	CHO
CH3COOH	Acetic acid	OH
CH3OCHO	methyl formate	CH3
CH3OCHO	methyl formate	CHO
CHOCH2OH	hydroxy acetaldehyde	CHO
CH3CHNOH	Acetaldoxime	OH
C3H6O	Propylene oxide	CH3
CH3CH2CHO	Propanal	CHO
C2H6O2	1,2-Ethanediol	CCOH
C2H6O2	1,2-Ethanediol	OCCO
C3H7OH	1-Propanol	CH2CH3
C3H7OH	1-Propanol	OH
C3H7OH	1-Propanol	OH
C3H7OH	1-Propanol	OH
C3H7OH	1-Propanol	OH
CH3CHOHCH3	Isopropyl alcohol	OH
C3H7SH	1-Propanethiol	SH
FONO	Nitrosyl hypofluorite	NO
ClONO	chlorine nitrite	NO
FOOF	Perfluoroperoxide	OF
ClOOCl	Dichlorine dioxide	OCl
FSSF	Difluorodisulfane	SF
HClO3	Chloric Acid	OH
CH2FCHO	Fluoroacetaldehyde	CHO
CH3COF	Acetyl fluoride	CH3
CH2ClCHO	chloroacetaldehyde	CHO
CH3COCl	Acetyl Chloride	CH3
C2H4F2	1,2-difluoroethane	CH2F
CH3CHF2	Ethane, 1,1-difluoro-	CH3
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	CH2F
CH2ClCH2Cl	Ethane, 1,2-dichloro-	CH2Cl
CH2BrCH2Cl	1-bromo-2-chloroethane	CH2Cl
CH2CHCH2F	Allyl Fluoride	CH2F
CH2FCH2CH3	1-Fluoropropane	CH2F
CH2ClCH2CH3	Propane, 1-chloro-	CH2Cl
CH3CH2CH2Br	n-propyl bromide	CH2Br
N2O3	Dinitrogen trioxide	NO2
CH3CH2CH2CN	Butanenitrile	C2H5
HOONO2	peroxy nitric acid	OH
CHOOCHO	diformyl ether	CHO
H2SO4	Sulfuric acid	OH
H2SO4	Sulfuric acid	OH
CH2CHOCHCH2	Vinyl ether	C2H3
CH2CHOCHCH2	Vinyl ether	C2H3
HCOOC2H5	Ethyl formate	HCO
C3H7NO	Propanamide	CH2CH3
FNO3	Fluorine nitrate	OF
CHCl2CHO	dichloroacetaldehyde	CHO
CH3CF3	Ethane, 1,1,1-trifluoro-	CH3
CHF2CH2F	Ethane, 1,1,2-trifluoro	CH2F
CH2ClCHCl2	1,1,2-trichloroethane	CH2Cl
CHCl2CH2CH3	1,1-dichloropropane	CHCl2
CH3CHFCH2CH3	2-fluorobutane	C2H5
C6H6	Hexa-1,5-diene-3-yne	C2H3
C4H4N2	Succinonitrile	CH2CN
N2O4	Dinitrogen tetroxide	NO2
C2H4N2O2	Oxalamide	CHO
B2F4	Diboron tetrafluoride	BF2
CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	CHFCl
CHF2CHF2	1,1,2,2-tetrafluoroethane	CHF2
CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	CHFCl
CHCl2CHCl2	Ethane, 1,1,2,2-tetrachloro-	CHCl2
C6H5NH2	aniline	NH2
C5H4O2	furfural	CHO
CF3CHF2	pentafluoroethane	CHF2
CHCl2CClF2	Ethane, 1,2,2-trichloro-1,1-difluoro-	CClF2
CF2ClCF2Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	CF2Cl
CH3COC6H5	acetophenone	COCH3