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	-629.457677
Energy at 298.15K	-629.465154
HF Energy	-629.457677
Nuclear repulsion energy	289.210781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3025	5.68
2	A	3160	3017	0.52
3	A	3146	3004	7.46
4	A	3095	2956	22.91
5	A	3086	2947	11.66
6	A	3075	2937	4.47
7	A	1856	1773	256.41
8	A	1502	1434	3.37
9	A	1456	1391	1.83
10	A	1455	1390	21.18
11	A	1321	1262	16.34
12	A	1312	1253	7.26
13	A	1248	1192	26.06
14	A	1237	1182	4.67
15	A	1182	1128	3.93
16	A	1158	1106	53.02
17	A	1111	1061	2.53
18	A	1012	967	7.99
19	A	990	946	0.79
20	A	881	841	6.55
21	A	840	802	2.04
22	A	802	766	0.64
23	A	737	703	6.77
24	A	691	660	0.94
25	A	568	542	4.12
26	A	497	475	5.55
27	A	453	433	5.47
28	A	436	416	3.62
29	A	183	175	2.23
30	A	71	68	12.45

Atom	x (Å)	y (Å)	z (Å)
C1	-1.169	-0.084	-0.002
C2	-0.517	1.271	-0.207
H3	-1.114	2.042	0.281
H4	-0.529	1.466	-1.283
C5	0.914	1.188	0.298
H6	0.964	1.326	1.379
H7	1.574	1.913	-0.174
C8	-0.145	-1.206	0.152
S9	1.502	-0.493	-0.142
H10	-0.362	-1.998	-0.563
O11	-2.354	-0.281	0.004
H12	-0.237	-1.619	1.158

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5177	2.1454	2.1110	2.4591	2.9053	3.3971	1.5264	2.7056	2.1510	1.2019	2.1378
C2	1.5177		1.0900	1.0939	1.5204	2.1706	2.1878	2.5307	2.6826	3.2920	2.4142	3.2091
H3	2.1454	1.0900		1.7668	2.2008	2.4568	2.7292	3.3919	3.6676	4.1947	2.6476	3.8657
H4	2.1110	1.0939	1.7668		2.1586	3.0550	2.4190	3.0573	3.0438	3.5418	2.8362	3.9455
C5	2.4591	1.5204	2.2008	2.1586		1.0905	1.0877	2.6223	1.8351	3.5388	3.5956	3.1540
H6	2.9053	2.1706	2.4568	3.0550	1.0905		1.7682	3.0243	2.4318	4.0716	3.9346	3.1883
H7	3.3971	2.1878	2.7292	2.4190	1.0877	1.7682		3.5764	2.4078	4.3815	4.5029	4.1870
C8	1.5264	2.5307	3.3919	3.0573	2.6223	3.0243	3.5764		1.8188	1.0887	2.3996	1.0920
S9	2.7056	2.6826	3.6676	3.0438	1.8351	2.4318	2.4078	1.8188		2.4326	3.8650	2.4462
H10	2.1510	3.2920	4.1947	3.5418	3.5388	4.0716	4.3815	1.0887	2.4326		2.6899	1.7672
O11	1.2019	2.4142	2.6476	2.8362	3.5956	3.9346	4.5029	2.3996	3.8650	2.6899		2.7579
H12	2.1378	3.2091	3.8657	3.9455	3.1540	3.1883	4.1870	1.0920	2.4462	1.7672	2.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.623	C1	C2	H4	106.738
C1	C2	C5	108.078	C1	C8	S9	107.640
C1	C8	H10	109.544	C1	C8	H12	108.320
C2	C1	C8	112.476	C2	C1	O11	124.765
C2	C5	H6	111.417	C2	C5	H7	112.992
C2	C5	S9	105.778	H3	C2	H4	107.996
H3	C2	C5	113.918	H4	C2	C5	110.253
C5	S9	C8	91.726	H6	C5	H7	108.540
H6	C5	S9	109.818	H7	C5	S9	108.202
C8	C1	O11	122.726	S9	C8	H10	111.084
S9	C8	H12	111.935	H10	C8	H12	108.264

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

using model chemistry: wB97X-D/TZVP

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	0.130
2	C	-0.265
3	H	0.166
4	H	0.173
5	C	-0.320
6	H	0.161
7	H	0.172
8	C	-0.309
9	S	-0.008
10	H	0.182
11	O	-0.262
12	H	0.180

	x	y	z	Total
	1.291	1.359	0.379	1.912
CHELPG
AIM
ESP

	x	y	z
x	10.583	0.160	-0.206
y	0.160	9.791	0.071
z	-0.206	0.071	6.922

<r²>	185.098
(<r²>)^1/2	13.605

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

using model chemistry: wB97X-D/TZVP

States and conformations

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