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

	hartrees
Energy at 0K	-629.072729
Energy at 298.15K	-629.080192
Nuclear repulsion energy	289.712372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3059	3027	14.52
2	A	3048	3016	10.95
3	A	3030	2999	22.43
4	A	2993	2962	22.06
5	A	2985	2954	28.58
6	A	2965	2934	8.95
7	A	1768	1750	353.90
8	A	1460	1445	0.96
9	A	1446	1431	8.29
10	A	1420	1405	8.33
11	A	1323	1310	0.15
12	A	1276	1263	12.27
13	A	1266	1253	1.83
14	A	1220	1207	2.18
15	A	1156	1144	2.51
16	A	1091	1080	5.19
17	A	1038	1027	29.15
18	A	1004	994	9.72
19	A	996	985	67.12
20	A	903	893	10.10
21	A	849	840	9.67
22	A	815	806	19.39
23	A	672	665	2.19
24	A	601	594	31.23
25	A	578	572	20.22
26	A	463	458	1.72
27	A	459	454	1.50
28	A	382	378	4.33
29	A	227	224	1.22
30	A	129	128	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.128	1.423	0.189
H2	-0.596	2.265	-0.342
H3	-0.132	1.673	1.266
C4	1.278	1.076	-0.293
H5	2.035	1.787	0.074
H6	1.305	1.098	-1.395
C7	1.585	-0.349	0.192
H8	1.857	-0.365	1.259
H9	2.393	-0.824	-0.381
C10	-1.014	0.187	0.020
O11	-2.219	0.158	-0.052
S12	0.035	-1.308	-0.044

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0995	1.1059	1.5264	2.1965	2.1612	2.4648	2.8779	3.4250	1.5303	2.4548	2.7453
H2	1.0995		1.7749	2.2193	2.7056	2.4670	3.4457	3.9361	4.2983	2.1505	2.6749	3.6399
H3	1.1059	1.7749		2.1854	2.4757	3.0788	2.8619	2.8476	3.9146	2.1313	2.8958	3.2605
C4	1.5264	2.2193	2.1854		1.1015	1.1021	1.5362	2.1958	2.2051	2.4783	3.6227	2.6993
H5	2.1965	2.7056	2.4757	1.1015		1.7786	2.1856	2.4632	2.6748	3.4439	4.5561	3.6861
H6	2.1612	2.4670	3.0788	1.1021	1.7786		2.1657	3.0802	2.4303	2.8659	3.8867	3.0371
C7	2.4648	3.4457	2.8619	1.5362	2.1856	2.1657		1.1010	1.0982	2.6598	3.8453	1.8379
H8	2.8779	3.9361	2.8476	2.1958	2.4632	3.0802	1.1010		1.7852	3.1754	4.3127	2.4300
H9	3.4250	4.2983	3.9146	2.2051	2.6748	2.4303	1.0982	1.7852		3.5762	4.7261	2.4294
C10	1.5303	2.1505	2.1313	2.4783	3.4439	2.8659	2.6598	3.1754	3.5762		1.2067	1.8272
O11	2.4548	2.6749	2.8958	3.6227	4.5561	3.8867	3.8453	4.3127	4.7261	1.2067		2.6887
S12	2.7453	3.6399	3.2605	2.6993	3.6861	3.0371	1.8379	2.4300	2.4294	1.8272	2.6887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.397	C1	C4	H6	109.548
C1	C4	C7	107.181	C1	C10	O11	127.104
C1	C10	S12	109.387	H2	C1	H3	107.182
H2	C1	C4	114.399	H2	C1	C10	108.611
H3	C1	C4	111.236	H3	C1	C10	106.785
C4	C1	C10	108.341	C4	C7	H8	111.677
C4	C7	H9	112.594	C4	C7	S12	105.916
H5	C4	H6	107.627	H5	C4	C7	110.827
H6	C4	C7	109.232	C7	S12	C10	93.055
H8	C7	H9	108.535	H8	C7	S12	108.962
H9	C7	S12	109.059	O11	C10	S12	123.505

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-thiophenone)

using model chemistry: PBEPBE/6-311G*

States and conformations

	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

Number	Element	Mulliken
1	C	-0.474
2	H	0.254
3	H	0.251
4	C	-0.453
5	H	0.233
6	H	0.244
7	C	-0.595
8	H	0.254
9	H	0.262
10	C	0.136
11	O	-0.256
12	S	0.144

	x	y	z	Total
	3.526	1.842	0.384	3.997
CHELPG
AIM
ESP

	x	y	z
x	10.967	-0.482	0.150
y	-0.482	10.676	0.188
z	0.150	0.188	6.549

<r²>	180.664
(<r²>)^1/2	13.441

All results from a given calculation for C4H6OS (Dihydro-2-(3H)-thiophenone)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-thiophenone)