CCCBDB calculation results Page

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

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

	hartrees
Energy at 0K	-477.395111
Energy at 298.15K
HF Energy	-476.815083
Nuclear repulsion energy	108.115675

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.665	0.000
C2	0.000	0.831	0.000
S3	-0.753	-0.823	0.000
H4	1.994	1.638	0.000
H5	1.837	0.118	0.881
H6	1.837	0.118	-0.881
H7	-0.326	1.372	0.884
H8	-0.326	1.372	-0.884
H9	-2.028	-0.427	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5182	2.7073	1.0877	1.0878	1.0878	2.1567	2.1567	3.7017
C2	1.5182		1.8177	2.1513	2.1590	2.1590	1.0867	1.0867	2.3867
S3	2.7073	1.8177		3.6885	2.8934	2.8934	2.4047	2.4047	1.3352
H4	1.0877	2.1513	3.6885		1.7641	1.7641	2.4977	2.4977	4.5215
H5	1.0878	2.1590	2.8934	1.7641		1.7630	2.5007	3.0613	4.0018
H6	1.0878	2.1590	2.8934	1.7641	1.7630		3.0613	2.5007	4.0018
H7	2.1567	1.0867	2.4047	2.4977	2.5007	3.0613		1.7688	2.6295
H8	2.1567	1.0867	2.4047	2.4977	3.0613	2.5007	1.7688		2.6295
H9	3.7017	2.3867	1.3352	4.5215	4.0018	4.0018	2.6295	2.6295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.162	C1	C2	H7	110.680
C1	C2	H8	110.680	C2	C1	H4	110.192
C2	C1	H5	110.796	C2	C1	H6	110.796
C2	S3	H9	97.212	S3	C2	H7	109.172
S3	C2	H8	109.172	H4	C1	H5	108.360
H4	C1	H6	108.360	H5	C1	H6	108.253
H7	C2	H8	108.943

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2/aug-cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-477.395844
Energy at 298.15K
HF Energy	-476.815599
Nuclear repulsion energy	107.814730

Atom	x (Å)	y (Å)	z (Å)
C1	1.624	-0.351	-0.053
C2	0.491	0.647	0.090
S3	-1.153	-0.100	-0.078
H4	2.587	0.153	0.017
H5	1.576	-1.101	0.733
H6	1.565	-0.863	-1.010
H7	0.546	1.178	1.037
H8	0.529	1.393	-0.702
H9	-1.044	-0.932	0.961

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5164	2.7885	1.0894	1.0882	1.0869	2.1654	2.1588	2.9124
C2	1.5164		1.8141	2.1549	2.1562	2.1549	1.0872	1.0886	2.3682
S3	2.7885	1.8141		3.7503	3.0186	2.9733	2.4008	2.3346	1.3359
H4	1.0894	2.1549	3.7503		1.7630	1.7693	2.5023	2.5081	3.9054
H5	1.0882	2.1562	3.0186	1.7630		1.7599	2.5201	3.0626	2.6354
H6	1.0869	2.1549	2.9733	1.7693	1.7599		3.0653	2.5014	3.2708
H7	2.1654	1.0872	2.4008	2.5023	2.5201	3.0653		1.7525	2.6425
H8	2.1588	1.0886	2.3346	2.5081	3.0626	2.5014	1.7525		3.2630
H9	2.9124	2.3682	1.3359	3.9054	2.6354	3.2708	2.6425	3.2630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.402	C1	C2	H7	111.481
C1	C2	H8	110.864	C2	C1	H4	110.507
C2	C1	H5	110.684	C2	C1	H6	110.654
C2	S3	H9	96.314	S3	C2	H7	109.099
S3	C2	H8	104.285	H4	C1	H5	108.118
H4	C1	H6	108.776	H5	C1	H6	108.016
H7	C2	H8	107.307

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2/aug-cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)