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	-590.431887
Energy at 298.15K	-590.438452
Nuclear repulsion energy	274.295648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3395	3090	2.74
2	A	3354	3053	9.17
3	A	3337	3037	10.70
4	A	3240	2948	20.16
5	A	3166	2881	36.28
6	A	1744	1587	3.98
7	A	1626	1479	9.55
8	A	1609	1464	13.89
9	A	1541	1402	1.92
10	A	1495	1361	0.14
11	A	1379	1255	9.52
12	A	1254	1141	13.75
13	A	1195	1087	0.71
14	A	1120	1019	0.71
15	A	1071	975	1.72
16	A	911	829	16.56
17	A	798	726	0.66
18	A	709	645	3.91
19	A	586	534	0.76
20	A	323	294	0.98
21	A	3215	2926	21.63
22	A	1597	1454	7.35
23	A	1160	1056	0.41
24	A	1043	949	0.15
25	A	945	860	12.64
26	A	797	725	80.73
27	A	617	561	0.00
28	A	518	471	4.11
29	A	253	230	3.56
30	A	118	108	0.21

Atom	x (Å)	y (Å)	z (Å)
H1	-2.371	-1.531	0.000
C2	-1.424	-1.029	0.000
H3	-2.111	1.076	0.000
C4	-1.280	0.398	0.000
C5	0.000	0.807	0.000
H6	-0.067	-2.720	0.000
C7	-0.245	-1.667	0.000
S8	1.071	-0.554	0.000
H9	-0.301	2.910	0.000
H10	1.132	2.405	0.875
H11	1.132	2.405	-0.875
C12	0.524	2.211	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0717	2.6201	2.2162	3.3298	2.5927	2.1299	3.5782	4.9001	5.3413	5.3413	4.7307
C2	1.0717		2.2146	1.4345	2.3237	2.1679	1.3398	2.5401	4.0967	4.3696	4.3696	3.7804
H3	2.6201	2.2146		1.0724	2.1276	4.3112	3.3167	3.5749	2.5765	3.6118	3.6118	2.8681
C4	2.2162	1.4345	1.0724		1.3436	3.3455	2.3091	2.5363	2.6964	3.2575	3.2575	2.5571
C5	3.3298	2.3237	2.1276	1.3436		3.5274	2.4855	1.7317	2.1251	2.1451	2.1451	1.4984
H6	2.5927	2.1679	4.3112	3.3455	3.5274		1.0685	2.4469	5.6353	5.3356	5.3356	4.9659
C7	2.1299	1.3398	3.3167	2.3091	2.4855	1.0685		1.7237	4.5773	4.3864	4.3864	3.9527
S8	3.5782	2.5401	3.5749	2.5363	1.7317	2.4469	1.7237		3.7262	3.0862	3.0862	2.8182
H9	4.9001	4.0967	2.5765	2.6964	2.1251	5.6353	4.5773	3.7262		1.7537	1.7537	1.0817
H10	5.3413	4.3696	3.6118	3.2575	2.1451	5.3356	4.3864	3.0862	1.7537		1.7507	1.0835
H11	5.3413	4.3696	3.6118	3.2575	2.1451	5.3356	4.3864	3.0862	1.7537	1.7507		1.0835
C12	4.7307	3.7804	2.8681	2.5571	1.4984	4.9659	3.9527	2.8182	1.0817	1.0835	1.0835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.682	H1	C2	C7	123.692
C2	C4	H3	123.462	C2	C4	C5	113.486
C2	C7	H6	128.008	C2	C7	S8	111.403
H3	C4	C5	123.052	C4	C2	C7	112.627
C4	C5	S8	110.492	C4	C5	C12	128.174
C5	S8	C7	91.993	C5	C12	H9	109.854
C5	C12	H10	111.361	C5	C12	H11	111.361
H6	C7	S8	120.589	S8	C5	C12	121.334
H9	C12	H10	108.180	H9	C12	H11	108.180
H10	C12	H11	107.786

All results from a given calculation for C₅H₆S (Thiophene, 2-methyl-)

using model chemistry: HF/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	CHELPG	AIM	ESP
1	H	0.172	0.107	0.008	0.179
2	C	-0.192	-0.094	0.127	-0.213
3	H	0.170	0.128	-0.002	0.160
4	C	-0.221	-0.163	0.144	-0.184
5	C	0.024	0.036	-0.352	0.114
6	H	0.178	0.188	0.046	0.233
7	C	-0.195	-0.215	-0.314	-0.262
8	S	0.015	-0.059	0.206	-0.046
9	H	0.105	0.016	-0.028	0.088
10	H	0.109	0.041	-0.027	0.117
11	H	0.109	0.041	-0.027	0.117
12	C	-0.273	-0.027	0.207	-0.302

	x	y	z	Total
	-0.687	0.558	0.000	0.886
CHELPG
AIM	-0.210	-0.092	0.000	0.229
ESP	-0.682	0.554	0.000	0.878

	x	y	z
x	11.820	0.365	0.000
y	0.365	11.850	0.000
z	0.000	0.000	6.211

All results from a given calculation for C5H6S (Thiophene, 2-methyl-)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆S (Thiophene, 2-methyl-)