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	-477.205819
Energy at 298.15K	-477.212127
HF Energy	-476.763107
Nuclear repulsion energy	107.104111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3037	15.59
2	A'	3112	2958	23.22
3	A'	3093	2940	18.39
4	A'	2786	2647	6.32
5	A'	1505	1430	2.00
6	A'	1492	1418	1.96
7	A'	1410	1340	2.94
8	A'	1307	1242	33.55
9	A'	1127	1071	1.61
10	A'	1021	970	2.45
11	A'	873	829	1.39
12	A'	706	671	0.58
13	A'	309	293	2.12
14	A"	3201	3043	22.32
15	A"	3173	3016	3.55
16	A"	1493	1419	7.63
17	A"	1275	1212	0.78
18	A"	1053	1001	0.36
19	A"	795	756	2.83
20	A"	271	258	1.32
21	A"	188	179	19.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.683	0.000
C2	0.000	0.832	0.000
S3	-0.758	-0.836	0.000
H4	1.999	1.674	0.000
H5	1.860	0.134	0.892
H6	1.860	0.134	-0.892
H7	-0.331	1.385	0.893
H8	-0.331	1.385	-0.893
H9	-2.040	-0.424	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5266	2.7377	1.1014	1.1013	1.1013	2.1709	2.1709	3.7276
C2	1.5266		1.8323	2.1696	2.1776	2.1776	1.1013	1.1013	2.3957
S3	2.7377	1.8323		3.7291	2.9313	2.9313	2.4315	2.4315	1.3467
H4	1.1014	2.1696	3.7291		1.7851	1.7851	2.5122	2.5122	4.5519
H5	1.1013	2.1776	2.9313	1.7851		1.7840	2.5224	3.0903	4.0397
H6	1.1013	2.1776	2.9313	1.7851	1.7840		3.0903	2.5224	4.0397
H7	2.1709	1.1013	2.4315	2.5122	2.5224	3.0903		1.7865	2.6439
H8	2.1709	1.1013	2.4315	2.5122	3.0903	2.5224	1.7865		2.6439
H9	3.7276	2.3957	1.3467	4.5519	4.0397	4.0397	2.6439	2.6439

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2=FULL/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	108.850	C1	C2	H7	110.354
C1	C2	H8	110.354	C2	C1	H4	110.249
C2	C1	H5	110.885	C2	C1	H6	110.885
C2	S3	H9	96.612	S3	C2	H7	109.429
S3	C2	H8	109.429	H4	C1	H5	108.272
H4	C1	H6	108.272	H5	C1	H6	108.184
H7	C2	H8	108.409

	hartrees
Energy at 0K	-477.206923
Energy at 298.15K	-477.213307
HF Energy	-476.763817
Nuclear repulsion energy	106.846477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3045	19.53
2	A	3183	3026	20.32
3	A	3171	3014	5.04
4	A	3113	2959	17.69
5	A	3086	2933	21.92
6	A	2779	2642	6.18
7	A	1498	1424	2.18
8	A	1492	1418	8.89
9	A	1478	1405	0.85
10	A	1409	1339	2.34
11	A	1312	1247	20.94
12	A	1287	1223	2.69
13	A	1131	1075	6.12
14	A	1087	1033	0.99
15	A	1009	959	4.91
16	A	878	835	6.24
17	A	746	709	1.65
18	A	687	653	2.67
19	A	336	319	2.00
20	A	280	266	2.29
21	A	226	214	17.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.638	-0.352	-0.053
C2	0.496	0.648	0.090
S3	-1.164	-0.102	-0.080
H4	2.612	0.160	0.015
H5	1.597	-1.111	0.744
H6	1.580	-0.874	-1.021
H7	0.555	1.188	1.048
H8	0.538	1.404	-0.711
H9	-1.057	-0.915	0.989

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5250	2.8136	1.1029	1.1020	1.1005	2.1813	2.1746	2.9443
C2	1.5250		1.8292	2.1734	2.1764	2.1737	1.1016	1.1023	2.3798
S3	2.8136	1.8292		3.7868	3.0536	3.0022	2.4275	2.3585	1.3475
H4	1.1029	2.1734	3.7868		1.7832	1.7906	2.5211	2.5256	3.9462
H5	1.1020	2.1764	3.0536	1.7832		1.7811	2.5428	3.0934	2.6731
H6	1.1005	2.1737	3.0022	1.7906	1.7811		3.0954	2.5245	3.3163
H7	2.1813	1.1016	2.4275	2.5211	2.5428	3.0954		1.7719	2.6512
H8	2.1746	1.1023	2.3585	2.5256	3.0934	2.5245	1.7719		3.2884
H9	2.9443	2.3798	1.3475	3.9462	2.6731	3.3163	2.6512	3.2884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.725	C1	C2	H7	111.271
C1	C2	H8	110.695	C2	C1	H4	110.568
C2	C1	H5	110.856	C2	C1	H6	110.731
C2	S3	H9	95.844	S3	C2	H7	109.324
S3	C2	H8	104.385	H4	C1	H5	107.941
H4	C1	H6	108.710	H5	C1	H6	107.936
H7	C2	H8	107.027

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)