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	-555.425784
Energy at 298.15K	-555.435398
HF Energy	-555.425784
Nuclear repulsion energy	234.292971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3011	1.92
2	A	3024	2978	29.52
3	A	2998	2952	0.55
4	A	2982	2936	27.41
5	A	1478	1456	0.17
6	A	1455	1432	3.90
7	A	1332	1312	0.38
8	A	1275	1256	2.99
9	A	1216	1198	2.13
10	A	1125	1108	0.79
11	A	1027	1011	0.03
12	A	1021	1005	0.10
13	A	870	857	1.92
14	A	819	806	1.94
15	A	660	650	3.47
16	A	466	459	0.35
17	A	285	280	0.00
18	B	3059	3012	37.40
19	B	3033	2986	48.85
20	B	2998	2953	59.19
21	B	2983	2937	30.65
22	B	1464	1442	2.30
23	B	1458	1436	3.91
24	B	1312	1292	0.17
25	B	1261	1241	14.43
26	B	1190	1172	4.31
27	B	1053	1037	0.63
28	B	950	936	2.92
29	B	881	867	0.68
30	B	879	865	1.82
31	B	651	641	1.38
32	B	512	504	1.11
33	B	115	113	1.89

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.315
C2	0.000	1.350	0.050
C3	0.000	-1.350	0.050
C4	0.346	0.683	-1.283
C5	-0.346	-0.683	-1.283
H6	-0.993	1.807	0.019
H7	0.728	2.109	0.344
H8	0.993	-1.807	0.019
H9	-0.728	-2.109	0.344
H10	0.030	1.305	-2.128
H11	1.432	0.545	-1.355
H12	-0.030	-1.305	-2.128
H13	-1.432	-0.545	-1.355

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
S1		1.8499	1.8499	2.7082	2.7082	2.4354	2.4327	2.4354	2.4327	3.6816	3.0780	3.6816	3.0780
C2	1.8499		2.6997	1.5299	2.4554	1.0940	1.0922	3.3100	3.5466	2.1781	2.1611	3.4340	2.7594
C3	1.8499	2.6997		2.4554	1.5299	3.3100	3.5466	1.0940	1.0922	3.4340	2.7594	2.1781	2.1611
C4	2.7082	1.5299	2.4554		1.5319	2.1804	2.1968	2.8840	3.4055	1.0957	1.0964	2.1932	2.1622
C5	2.7082	2.4554	1.5299	1.5319		2.8840	3.4055	2.1804	2.1968	2.1932	2.1622	1.0957	1.0964
H6	2.4354	1.0940	3.3100	2.1804	2.8840		1.7775	4.1248	3.9386	2.4310	3.0598	3.9021	2.7597
H7	2.4327	1.0922	3.5466	2.1968	3.4055	1.7775		3.9386	4.4617	2.6913	2.4140	4.2828	3.8205
H8	2.4354	3.3100	1.0940	2.8840	2.1804	4.1248	3.9386		1.7775	3.9021	2.7597	2.4310	3.0598
H9	2.4327	3.5466	1.0922	3.4055	2.1968	3.9386	4.4617	1.7775		4.2828	3.8205	2.6913	2.4140
H10	3.6816	2.1781	3.4340	1.0957	2.1932	2.4310	2.6913	3.9021	4.2828		1.7715	2.6115	2.4818
H11	3.0780	2.1611	2.7594	1.0964	2.1622	3.0598	2.4140	2.7597	3.8205	1.7715		2.4818	3.0639
H12	3.6816	3.4340	2.1781	2.1932	1.0957	3.9021	4.2828	2.4310	2.6913	2.6115	2.4818		1.7715
H13	3.0780	2.7594	2.1611	2.1622	1.0964	2.7597	3.8205	3.0598	2.4140	2.4818	3.0639	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	43.139	H1	C3	C6	46.390
H1	C3	S13	99.950	H2	C3	C6	17.470
H2	C3	S13	68.141	C3	C6	H4	47.879
C3	C6	H5	27.512	C3	C6	C9	14.210
C3	S13	C12	66.408	H4	C6	H5	31.486
H4	C6	C9	59.686	H5	C6	C9	33.226
C6	C3	S13	55.951	C6	C9	H7	23.381
C6	C9	H8	83.200	C6	C9	C12	69.198
H7	C9	H8	61.558	H7	C9	C12	68.485
H8	C9	C12	61.990	C9	C12	H10	107.724
C9	C12	H11	95.125	C9	C12	S13	61.472
H10	C12	H11	40.605	H10	C12	S13	65.760
H11	C12	S13	90.584

All results from a given calculation for C₄H₈S (Thiophene, tetrahydro-)

using model chemistry: B97D3/aug-cc-pVTZ

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	S	-0.317
2	C	-0.184
3	C	-0.184
4	C	-0.081
5	C	-0.081
6	H	0.119
7	H	0.115
8	H	0.119
9	H	0.115
10	H	0.088
11	H	0.102
12	H	0.088
13	H	0.102

	x	y	z
x	8.947	0.135	0.000
y	0.135	11.020	0.000
z	0.000	0.000	11.394

<r²>	140.532
(<r²>)^1/2	11.855

All results from a given calculation for C4H8S (Thiophene, tetrahydro-)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈S (Thiophene, tetrahydro-)