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	-477.156089
Energy at 298.15K	-477.162406
HF Energy	-476.735157
Nuclear repulsion energy	107.328725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	2994	21.13
2	A'	3136	2943	21.14
3	A'	3110	2919	16.55
4	A'	2754	2585	22.31
5	A'	1565	1469	1.89
6	A'	1557	1461	4.74
7	A'	1479	1388	5.32
8	A'	1376	1292	36.89
9	A'	1158	1087	2.68
10	A'	1039	975	2.08
11	A'	901	845	3.29
12	A'	714	670	0.61
13	A'	315	296	2.47
14	A"	3201	3005	28.76
15	A"	3181	2986	0.04
16	A"	1554	1458	8.24
17	A"	1320	1239	0.54
18	A"	1102	1034	0.51
19	A"	820	769	3.72
20	A"	267	250	1.23
21	A"	179	168	21.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.688	0.000
C2	0.000	0.828	0.000
S3	-0.758	-0.837	0.000
H4	1.986	1.677	0.000
H5	1.863	0.147	0.886
H6	1.863	0.147	-0.886
H7	-0.328	1.376	0.886
H8	-0.328	1.376	-0.886
H9	-2.039	-0.428	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5255	2.7404	1.0939	1.0936	1.0936	2.1611	2.1611	3.7287
C2	1.5255		1.8289	2.1598	2.1722	2.1722	1.0924	1.0924	2.3943
S3	2.7404	1.8289		3.7214	2.9366	2.9366	2.4218	2.4218	1.3445
H4	1.0939	2.1598	3.7214		1.7724	1.7724	2.4958	2.4958	4.5418
H5	1.0936	2.1722	2.9366	1.7724		1.7727	2.5118	3.0742	4.0423
H6	1.0936	2.1722	2.9366	1.7724	1.7727		3.0742	2.5118	4.0423
H7	2.1611	1.0924	2.4218	2.4958	2.5118	3.0742		1.7723	2.6391
H8	2.1611	1.0924	2.4218	2.4958	3.0742	2.5118	1.7723		2.6391
H9	3.7287	2.3943	1.3445	4.5418	4.0423	4.0423	2.6391	2.6391

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP3/6-31G*

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	109.235	C1	C2	H7	110.180
C1	C2	H8	110.180	C2	C1	H4	109.991
C2	C1	H5	110.997	C2	C1	H6	110.997
C2	S3	H9	96.777	S3	C2	H7	109.400
S3	C2	H8	109.400	H4	C1	H5	108.238
H4	C1	H6	108.238	H5	C1	H6	108.287
H7	C2	H8	108.427

	hartrees
Energy at 0K	-477.156928
Energy at 298.15K	-477.163333
HF Energy	-476.735643
Nuclear repulsion energy	107.111861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3005	26.11
2	A	3184	2988	10.49
3	A	3174	2979	16.98
4	A	3136	2944	14.32
5	A	3103	2912	19.98
6	A	2747	2578	20.45
7	A	1559	1464	3.28
8	A	1552	1457	9.41
9	A	1544	1449	1.70
10	A	1477	1386	4.27
11	A	1380	1296	18.98
12	A	1330	1249	2.65
13	A	1174	1102	12.35
14	A	1114	1046	0.20
15	A	1032	969	5.02
16	A	909	853	9.34
17	A	769	721	1.89
18	A	702	659	2.68
19	A	341	320	2.16
20	A	275	258	2.20
21	A	224	210	19.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.636	-0.352	-0.054
C2	0.494	0.647	0.091
S3	-1.163	-0.099	-0.078
H4	2.601	0.162	0.017
H5	1.598	-1.109	0.735
H6	1.583	-0.864	-1.018
H7	0.556	1.176	1.045
H8	0.543	1.401	-0.699
H9	-1.048	-0.951	0.956

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5242	2.8111	1.0952	1.0945	1.0929	2.1706	2.1641	2.9301
C2	1.5242		1.8259	2.1632	2.1722	2.1682	1.0927	1.0933	2.3836
S3	2.8111	1.8259		3.7746	3.0509	3.0024	2.4177	2.3557	1.3452
H4	1.0952	2.1632	3.7746		1.7710	1.7774	2.5039	2.5066	3.9289
H5	1.0945	2.1722	3.0509	1.7710		1.7700	2.5312	3.0776	2.6602
H6	1.0929	2.1682	3.0024	1.7774	1.7700		3.0785	2.5132	3.2911
H7	2.1706	1.0927	2.4177	2.5039	2.5312	3.0785		1.7587	2.6657
H8	2.1641	1.0933	2.3557	2.5066	3.0776	2.5132	1.7587		3.2872
H9	2.9301	2.3836	1.3452	3.9289	2.6602	3.2911	2.6657	3.2872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.792	C1	C2	H7	111.008
C1	C2	H8	110.457	C2	C1	H4	110.268
C2	C1	H5	111.028	C2	C1	H6	110.813
C2	S3	H9	96.290	S3	C2	H7	109.277
S3	C2	H8	104.805	H4	C1	H5	107.951
H4	C1	H6	108.643	H5	C1	H6	108.042
H7	C2	H8	107.130

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)