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	-475.299865
Energy at 298.15K
HF Energy	-475.215772
Nuclear repulsion energy	105.074173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3001	21.18
2	A'	3130	2980	8.37
3	A'	3085	2937	13.98
4	A'	2472	2354	38.30
5	A'	1590	1513	4.52
6	A'	1560	1485	4.62
7	A'	1488	1417	8.17
8	A'	1343	1278	44.16
9	A'	1130	1076	2.56
10	A'	999	951	6.97
11	A'	839	799	4.93
12	A'	621	591	3.43
13	A'	307	293	4.26
14	A"	3197	3043	17.49
15	A"	3157	3006	6.11
16	A"	1582	1506	8.89
17	A"	1329	1265	0.79
18	A"	1077	1025	0.06
19	A"	817	778	6.04
20	A"	252	240	0.63
21	A"	147	140	28.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.528	0.738	0.000
C2	0.000	0.879	0.000
S3	-0.757	-0.883	0.000
H4	1.990	1.730	0.000
H5	1.864	0.197	0.887
H6	1.864	0.197	-0.887
H7	-0.351	1.394	0.893
H8	-0.351	1.394	-0.893
H9	-2.073	-0.492	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5342	2.8013	1.0939	1.0924	1.0924	2.1807	2.1807	3.8053
C2	1.5342		1.9174	2.1643	2.1741	2.1741	1.0889	1.0889	2.4855
S3	2.8013	1.9174		3.7909	2.9704	2.9704	2.4791	2.4791	1.3729
H4	1.0939	2.1643	3.7909		1.7752	1.7752	2.5276	2.5276	4.6310
H5	1.0924	2.1741	2.9704	1.7752		1.7749	2.5172	3.0832	4.0943
H6	1.0924	2.1741	2.9704	1.7752	1.7749		3.0832	2.5172	4.0943
H7	2.1807	1.0889	2.4791	2.5276	2.5172	3.0832		1.7861	2.7059
H8	2.1807	1.0889	2.4791	2.5276	3.0832	2.5172	1.7861		2.7059
H9	3.8053	2.4855	1.3729	4.6310	4.0943	4.0943	2.7059	2.7059

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B2PLYP=FULL/3-21G

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	107.991	C1	C2	H7	111.345
C1	C2	H8	111.345	C2	C1	H4	109.741
C2	C1	H5	110.603	C2	C1	H6	110.603
C2	S3	H9	96.722	S3	C2	H7	107.904
S3	C2	H8	107.904	H4	C1	H5	108.585
H4	C1	H6	108.585	H5	C1	H6	108.668
H7	C2	H8	110.201

	hartrees
Energy at 0K	-475.300940
Energy at 298.15K	-475.307260
HF Energy	-475.216678
Nuclear repulsion energy	104.929597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3041	12.86
2	A	3160	3008	8.34
3	A	3141	2990	26.58
4	A	3128	2978	2.68
5	A	3076	2928	17.32
6	A	2474	2355	34.80
7	A	1586	1510	3.66
8	A	1580	1504	11.32
9	A	1556	1481	4.59
10	A	1488	1416	6.36
11	A	1346	1281	16.97
12	A	1332	1268	8.06
13	A	1145	1090	12.08
14	A	1095	1042	1.06
15	A	990	942	8.22
16	A	890	847	14.36
17	A	752	716	2.38
18	A	613	584	7.65
19	A	328	313	1.36
20	A	266	253	2.39
21	A	217	207	27.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.658	-0.374	-0.055
C2	0.548	0.672	0.091
S3	-1.196	-0.098	-0.081
H4	2.639	0.110	0.004
H5	1.597	-1.120	0.742
H6	1.574	-0.886	-1.015
H7	0.593	1.189	1.049
H8	0.583	1.407	-0.711
H9	-1.093	-0.926	1.009

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5323	2.8674	1.0951	1.0935	1.0916	2.1902	2.1816	3.0009
C2	1.5323		1.9133	2.1670	2.1758	2.1694	1.0893	1.0897	2.4668
S3	2.8674	1.9133		3.8411	3.0858	3.0280	2.4759	2.4138	1.3728
H4	1.0951	2.1670	3.8411		1.7728	1.7791	2.5383	2.5340	4.0011
H5	1.0935	2.1758	3.0858	1.7728		1.7726	2.5368	3.0868	2.7101
H6	1.0916	2.1694	3.0280	1.7791	1.7726		3.0874	2.5173	3.3484
H7	2.1902	1.0893	2.4759	2.5383	2.5368	3.0874		1.7739	2.7049
H8	2.1816	1.0897	2.4138	2.5340	3.0868	2.5173	1.7739		3.3486
H9	3.0009	2.4668	1.3728	4.0011	2.7101	3.3484	2.7049	3.3486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	112.183	C1	C2	H7	112.227
C1	C2	H8	111.507	C2	C1	H4	110.022
C2	C1	H5	110.813	C2	C1	H6	110.418
C2	S3	H9	95.901	S3	C2	H7	107.931
S3	C2	H8	103.573	H4	C1	H5	108.197
H4	C1	H6	108.895	H5	C1	H6	108.433
H7	C2	H8	108.999

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)