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	-552.535814
Energy at 298.15K	-552.543010
Nuclear repulsion energy	218.179855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3366	3059	8.04
2	A	3329	3025	3.31
3	A	3261	2963	15.62
4	A	3208	2915	55.48
5	A	3189	2898	8.32
6	A	3144	2857	42.97
7	A	1783	1620	12.57
8	A	1619	1471	0.81
9	A	1600	1453	2.65
10	A	1470	1335	0.47
11	A	1444	1312	2.98
12	A	1398	1271	14.79
13	A	1316	1196	2.66
14	A	1245	1132	1.77
15	A	1215	1104	0.47
16	A	1108	1006	5.67
17	A	1065	968	3.17
18	A	1057	960	2.30
19	A	971	882	2.65
20	A	927	842	1.37
21	A	853	775	21.82
22	A	769	699	50.16
23	A	746	678	11.53
24	A	706	642	5.09
25	A	544	494	0.40
26	A	443	402	1.30
27	A	173	157	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	-1.262	0.198
H2	-0.033	-1.534	1.244
H3	0.149	-2.141	-0.395
C4	-1.375	-0.580	-0.164
H5	-2.185	-0.976	0.437
H6	-1.631	-0.760	-1.205
C7	0.094	1.277	0.079
H8	0.446	2.285	0.167
C9	-1.164	0.898	0.053
H10	-1.986	1.585	0.121
S11	1.263	-0.029	-0.085

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0810	1.0790	1.5347	2.1679	2.1732	2.5461	3.5817	2.4348	3.4440	1.8229
H2	1.0810		1.7571	2.1671	2.3650	3.0251	3.0463	3.9974	2.9347	3.8477	2.3902
H3	1.0790	1.7571		2.1942	2.7378	2.3940	3.4519	4.4721	3.3407	4.3252	2.4087
C4	1.5347	2.1671	2.1942		1.0834	1.0871	2.3805	3.4110	1.5080	2.2669	2.6966
H5	2.1679	2.3650	2.7378	1.0834		1.7466	3.2246	4.1987	2.1675	2.5877	3.6136
H6	2.1732	3.0251	2.3940	1.0871	1.7466		2.9625	3.9335	2.1331	2.7173	3.1885
C7	2.5461	3.0463	3.4519	2.3805	3.2246	2.9625		1.0712	1.3146	2.1030	1.7607
H8	3.5817	3.9974	4.4721	3.4110	4.1987	3.9335	1.0712		2.1289	2.5315	2.4669
C9	2.4348	2.9347	3.3407	1.5080	2.1675	2.1331	1.3146	2.1289		1.0732	2.6020
H10	3.4440	3.8477	4.3252	2.2669	2.5877	2.7173	2.1030	2.5315	1.0732		3.6337
S11	1.8229	2.3902	2.4087	2.6966	3.6136	3.1885	1.7607	2.4669	2.6020	3.6337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.614	C1	C4	H6	110.816
C1	C4	C9	106.294	C1	S11	C7	90.533
H2	C1	H3	108.873	H2	C1	C4	110.691
H2	C1	S11	108.056	H3	C1	C4	113.018
H3	C1	S11	109.524	C4	C1	S11	106.544
C4	C9	C7	114.815	C4	C9	H10	121.951
H5	C4	H6	107.163	H5	C4	C9	112.497
H6	C4	C9	109.497	C7	C9	H10	123.134
H8	C7	C9	126.023	H8	C7	S11	119.159
C9	C7	S11	114.804

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.248
2	H	0.143
3	H	0.130
4	C	-0.015
5	H	0.121
6	H	0.137
7	C	0.016
8	H	0.134
9	C	-0.128
10	H	0.126
11	S	-0.416

	x	y	z	Total
	-1.807	-0.380	0.199	1.857
CHELPG
AIM
ESP

	x	y	z
x	11.165	0.143	-0.084
y	0.143	9.392	0.063
z	-0.084	0.063	7.323

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6S (Thiophene, 2,3-dihydro-)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)