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	-52.340809
Energy at 298.15K	-52.348124
Nuclear repulsion energy	120.236514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3021	14.97
2	A	3108	3013	4.36
3	A	3092	2997	18.21
4	A	3045	2952	36.86
5	A	3034	2942	21.47
6	A	3030	2938	9.80
7	A	1776	1722	232.64
8	A	1503	1457	2.02
9	A	1458	1413	3.47
10	A	1456	1411	14.70
11	A	1305	1265	7.27
12	A	1294	1255	19.51
13	A	1227	1190	29.96
14	A	1217	1180	6.54
15	A	1161	1125	1.26
16	A	1129	1095	51.23
17	A	1089	1056	3.61
18	A	984	954	6.91
19	A	973	943	1.33
20	A	869	842	6.78
21	A	823	798	1.42
22	A	770	746	0.91
23	A	713	691	6.58
24	A	668	647	1.19
25	A	549	532	4.25
26	A	478	464	4.28
27	A	433	420	4.13
28	A	420	408	5.00
29	A	186	180	2.11
30	A	62	60	11.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.950	-0.037	-0.014
C2	-0.004	-1.233	-0.193
H3	0.390	-2.100	0.350
H4	-0.008	-1.480	-1.264
C5	-1.410	-0.803	0.260
H6	-1.527	-0.891	1.347
H7	-2.209	-1.373	-0.223
C8	0.195	1.309	0.096
S9	-1.586	0.978	-0.251
H10	0.607	2.025	-0.622
O11	2.165	-0.118	0.036
H12	0.346	1.713	1.107

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5400	2.1680	2.1359	2.4963	2.9527	3.4361	1.5483	2.7419	2.1778	1.2180	2.1650
C2	1.5400		1.0962	1.0999	1.5379	2.1923	2.2093	2.5664	2.7190	3.3427	2.4492	3.2390
H3	2.1680	1.0962		1.7744	2.2203	2.4764	2.7589	3.4245	3.7069	4.2438	2.6788	3.8882
H4	2.1359	1.0999	1.7744		2.1785	3.0777	2.4370	3.1102	3.0913	3.6164	2.8751	3.9930
C5	2.4963	1.5379	2.2203	2.1785		1.0966	1.0937	2.6581	1.8619	3.5841	3.6464	3.1833
H6	2.9527	2.1923	2.4764	3.0777	1.0966		1.7778	3.0613	2.4602	4.1153	3.9932	3.2171
H7	3.4361	2.2093	2.7589	2.4370	1.0937	1.7778		3.6159	2.4326	4.4313	4.5573	4.2214
C8	1.5483	2.5664	3.4245	3.1102	2.6581	3.0613	3.6159		1.8440	1.0945	2.4333	1.0985
S9	2.7419	2.7190	3.7069	3.0913	1.8619	2.4602	2.4326	1.8440		2.4577	3.9176	2.4730
H10	2.1778	3.3427	4.2438	3.6164	3.5841	4.1153	4.4313	1.0945	2.4577		2.7300	1.7756
O11	1.2180	2.4492	2.6788	2.8751	3.6464	3.9932	4.5573	2.4333	3.9176	2.7300		2.7943
H12	2.1650	3.2390	3.8882	3.9930	3.1833	3.2171	4.2214	1.0985	2.4730	1.7756	2.7943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.498	C1	C2	H4	106.831
C1	C2	C5	108.394	C1	C8	S9	107.537
C1	C8	H10	109.791	C1	C8	H12	108.572
C2	C1	C8	112.407	C2	C1	O11	124.845
C2	C5	H6	111.543	C2	C5	H7	113.103
C2	C5	S9	105.822	H3	C2	H4	107.798
H3	C2	C5	113.838	H4	C2	C5	110.254
C5	S9	C8	91.656	H6	C5	H7	108.517
H6	C5	S9	109.801	H7	C5	S9	107.947
C8	C1	O11	122.748	S9	C8	H10	110.925
S9	C8	H12	111.860	H10	C8	H12	108.124

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

using model chemistry: B3LYP/CEP-121G*

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	0.206
2	C	-0.348
3	H	0.200
4	H	0.197
5	C	-0.416
6	H	0.191
7	H	0.206
8	C	-0.442
9	S	0.016
10	H	0.218
11	O	-0.236
12	H	0.208

	x	y	z	Total
	-1.540	-0.994	0.395	1.875
CHELPG
AIM
ESP

	x	y	z
x	10.764	-0.068	0.277
y	-0.068	10.042	-0.179
z	0.277	-0.179	7.162

<r²>	134.012
(<r²>)^1/2	11.576

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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