CCCBDB listing of experimental data page 2

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

Property	Value	units	Reference
Hfg(298.15K)	-46.00	kJ mol^-1	TRC
Hfg(0K)	-29.20	kJ mol^-1	TRC
Entropy (298.15K)	296.25	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	15.53	kJ mol^-1	TRC
Heat Capacity (298.15K)	73.01	J K^-1 mol^-1	TRC

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A'	2966		1974sve/kov
2	A'	2872		1974sve/kov
3	A'	2872		1974sve/kov
4	A'	2580		1974sve/kov
5	A'	1453		1974sve/kov
6	A'	1453		1974sve/kov
7	A'	1385		1974sve/kov
8	A'	1309		1974sve/kov
9	A'	1097		1974sve/kov
10	A'	978		1974sve/kov
11	A'	870		1974sve/kov
12	A'	660		1974sve/kov
13	A'	332		1974sve/kov
14	A"	2966		1974sve/kov
15	A"	2930		1974sve/kov
16	A"	1453		1974sve/kov
17	A"	1269		1974sve/kov
18	A"	1049		1974sve/kov
19	A"	745		1974sve/kov

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rSH	1.322		3	9			1987Kuchitsu(II/15)
rCS	1.820		2	3			1987Kuchitsu(II/15)
rCC	1.529		1	2			1987Kuchitsu(II/15)
rCH	1.090		2	7			1987Kuchitsu(II/15)	C near S
rCH	1.095		1	4			1987Kuchitsu(II/15)	end C, in plane
rCH	1.092		1	5			1987Kuchitsu(II/15)	end C, out of plane
aHSC	96.2		2	3	9		1987Kuchitsu(II/15)
aCCS	108.6		1	2	3		1987Kuchitsu(II/15)
aHCH	108.9		7	2	8		1987Kuchitsu(II/15)	on C next to S
aHCC	110.2		1	2	7		1987Kuchitsu(II/15)	to C next to S
aHCS	109.4		3	2	7		1987Kuchitsu(II/15)
aHCC	109.7		2	1	5		1987Kuchitsu(II/15)	to end C, out of plane H
aHCC	110.6		2	1	4		1987Kuchitsu(II/15)	to end C, in plane H
aHCH	108.9		4	1	5		1987Kuchitsu(II/15)	end C, out to in plane
aHCH	108.1		5	1	6		1987Kuchitsu(II/15)	end C, out to out of plane
dHCCS	180		3	2	1	4	1987Kuchitsu(II/15)	in plane H

Atom	x (Å)	y (Å)	z (Å)
C1	-1.6906	-0.3685	0.0000
C2	-0.5810	0.6831	0.0000
S3	1.0264	-0.1705	0.0000
H4	-2.6671	0.1261	0.0000
H5	-1.6166	-1.0051	0.8843
H6	-1.6166	-1.0051	-0.8843
H7	-0.6576	1.3123	0.8870
H8	-0.6576	1.3123	-0.8870
H9	1.7692	0.9228	0.0000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5287	2.7242	1.0946	1.0921	1.0921	2.1631	2.1631	3.6930
C2	1.5287		1.8199	2.1592	2.1689	2.1689	1.0902	1.0902	2.3624
S3	2.7242	1.8199		3.7054	2.9092	2.9092	2.4127	2.4127	1.3218
H4	1.0946	2.1592	3.7054		1.7791	1.7791	2.4964	2.4964	4.5073
H5	1.0921	2.1689	2.9092	1.7791		1.7685	2.5080	3.0704	3.9953
H6	1.0921	2.1689	2.9092	1.7791	1.7685		3.0704	2.5080	3.9953
H7	2.1631	1.0902	2.4127	2.4964	2.5080	3.0704		1.7741	2.6130
H8	2.1631	1.0902	2.4127	2.4964	3.0704	2.5080	1.7741		2.6130
H9	3.6930	2.3624	1.3218	4.5073	3.9953	3.9953	2.6130	2.6130

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Experimental > One molecule all properties

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.570	C1	C2	H7	110.244
C1	C2	H8	110.244	C2	C1	H4	109.677
C2	C1	H5	110.596	C2	C1	H6	110.596
C2	S3	H9	96.226	S3	C2	H7	109.434
S3	C2	H8	109.434	H4	C1	H5	108.898
H4	C1	H6	108.898	H5	C1	H6	108.128
H7	C2	H8	108.900

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	False	1.060	1.170	0.000	1.580	1975Sch/Qua:3864	MW μ₀ ±0.04 D	C_s	2	3
1	2	¹A	C₁	True	1.490	0.190	0.590	1.610	1975Sch/Qua:3864	±0.05 D	C₁	3	5

squib	reference	DOI
1974Hay/Ima:2382	M Hayashi, H Imaishi, K Kuwada "Microwave Spectrum, Structure and Dipole Moment of Ethanethiol. I. Trans Isomer" Bulletin of the Chemical Society of Japan 47(10), 2382-2388, 1974	10.1246/bcsj.47.2382
1974sve/kov	L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974
1975Sch/Qua:3864	RE Schmidt, CR Quade "Microwave spectrum of ethyl mercaptan" J. Chem. Phys. 62(10), 3864-3874, 1975	10.1063/1.430307
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	5
H-S	1
C-C	1
C-S	1

Browse
Previous	Next

Experimental data for CH3CH2SH (ethanethiol)

Experimental data for CH₃CH₂SH (ethanethiol)