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	-477.203175
Energy at 298.15K
HF Energy	-476.770563
Nuclear repulsion energy	107.078463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3198	26.90
2	A'	3151	3151	20.31
3	A'	3116	3116	21.04
4	A'	2796	2796	4.16
5	A'	1532	1532	1.74
6	A'	1520	1520	2.64
7	A'	1448	1448	2.94
8	A'	1343	1343	31.96
9	A'	1148	1148	1.31
10	A'	1031	1031	2.59
11	A'	889	889	1.37
12	A'	706	706	1.52
13	A'	314	314	1.96
14	A"	3215	3215	24.63
15	A"	3192	3192	3.68
16	A"	1524	1524	7.73
17	A"	1301	1301	0.27
18	A"	1078	1078	0.47
19	A"	806	806	2.24
20	A"	259	259	0.86
21	A"	174	174	14.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.692	0.000
C2	0.000	0.833	0.000
S3	-0.758	-0.840	0.000
H4	1.990	1.683	0.000
H5	1.865	0.150	0.888
H6	1.865	0.150	-0.888
H7	-0.333	1.375	0.890
H8	-0.333	1.375	-0.890
H9	-2.044	-0.446	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5273	2.7460	1.0961	1.0959	1.0959	2.1671	2.1671	3.7417
C2	1.5273		1.8365	2.1636	2.1755	2.1755	1.0939	1.0939	2.4109
S3	2.7460	1.8365		3.7302	2.9408	2.9408	2.4241	2.4241	1.3444
H4	1.0961	2.1636	3.7302		1.7759	1.7759	2.5068	2.5068	4.5607
H5	1.0959	2.1755	2.9408	1.7759		1.7763	2.5164	3.0812	4.0522
H6	1.0959	2.1755	2.9408	1.7759	1.7763		3.0812	2.5164	4.0522
H7	2.1671	1.0939	2.4241	2.5068	2.5164	3.0812		1.7796	2.6518
H8	2.1671	1.0939	2.4241	2.5068	3.0812	2.5164	1.7796		2.6518
H9	3.7417	2.4109	1.3444	4.5607	4.0522	4.0522	2.6518	2.6518

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CID/daug-cc-pVDZ

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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.089	C1	C2	H7	110.440
C1	C2	H8	110.440	C2	C1	H4	110.036
C2	C1	H5	110.989	C2	C1	H6	110.989
C2	S3	H9	97.355	S3	C2	H7	108.985
S3	C2	H8	108.985	H4	C1	H5	108.228
H4	C1	H6	108.228	H5	C1	H6	108.278
H7	C2	H8	108.871

	hartrees
Energy at 0K	-477.203926
Energy at 298.15K
HF Energy	-476.771142
Nuclear repulsion energy	106.843623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3214	28.42
2	A	3195	3195	5.82
3	A	3185	3185	28.79
4	A	3150	3150	13.90
5	A	3110	3110	25.22
6	A	2789	2789	3.81
7	A	1527	1527	1.99
8	A	1522	1522	8.43
9	A	1507	1507	0.79
10	A	1446	1446	3.27
11	A	1350	1350	20.96
12	A	1315	1315	2.39
13	A	1156	1156	6.65
14	A	1104	1104	0.38
15	A	1024	1024	5.10
16	A	896	896	5.31
17	A	754	754	1.06
18	A	693	693	3.51
19	A	338	338	1.02
20	A	264	264	1.14
21	A	209	209	13.83

Atom	x (Å)	y (Å)	z (Å)
C1	1.641	-0.354	-0.053
C2	0.499	0.648	0.090
S3	-1.165	-0.101	-0.081
H4	2.608	0.159	0.025
H5	1.596	-1.113	0.737
H6	1.593	-0.865	-1.019
H7	0.553	1.177	1.046
H8	0.543	1.400	-0.705
H9	-1.089	-0.912	0.989

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5257	2.8180	1.0976	1.0963	1.0950	2.1761	2.1698	2.9747
C2	1.5257		1.8331	2.1661	2.1733	2.1718	1.0941	1.0954	2.4006
S3	2.8180	1.8331		3.7842	3.0531	3.0120	2.4200	2.3585	1.3452
H4	1.0976	2.1661	3.7842		1.7748	1.7810	2.5108	2.5174	3.9681
H5	1.0963	2.1733	3.0531	1.7748		1.7738	2.5357	3.0831	2.7044
H6	1.0950	2.1718	3.0120	1.7810	1.7738		3.0854	2.5168	3.3508
H7	2.1761	1.0941	2.4200	2.5108	2.5357	3.0854		1.7649	2.6575
H8	2.1698	1.0954	2.3585	2.5174	3.0831	2.5168	1.7649		3.2985
H9	2.9747	2.4006	1.3452	3.9681	2.7044	3.3508	2.6575	3.2985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.753	C1	C2	H7	111.255
C1	C2	H8	110.678	C2	C1	H4	110.253
C2	C1	H5	110.907	C2	C1	H6	110.864
C2	S3	H9	96.903	S3	C2	H7	108.891
S3	C2	H8	104.449	H4	C1	H5	107.993
H4	C1	H6	108.638	H5	C1	H6	108.093
H7	C2	H8	107.424

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CID/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)