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	-592.279873
Energy at 298.15K	-592.285915
HF Energy	-592.279873
Nuclear repulsion energy	268.678857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3156	0.88
2	A'	3194	3148	1.21
3	A'	3144	3099	6.73
4	A'	3065	3021	19.88
5	A'	2976	2933	41.08
6	A'	1550	1528	3.08
7	A'	1471	1450	10.62
8	A'	1419	1398	3.12
9	A'	1391	1371	0.82
10	A'	1376	1356	3.97
11	A'	1229	1212	3.71
12	A'	1156	1139	3.04
13	A'	1087	1071	4.01
14	A'	995	980	8.15
15	A'	937	923	2.29
16	A'	839	827	18.20
17	A'	803	791	4.03
18	A'	655	645	0.56
19	A'	539	531	0.42
20	A'	319	315	0.94
21	A"	3027	2983	20.85
22	A"	1459	1438	6.63
23	A"	1037	1022	1.49
24	A"	837	825	0.01
25	A"	733	723	78.69
26	A"	646	637	2.25
27	A"	577	569	11.00
28	A"	446	439	0.10
29	A"	223	220	3.47
30	A"	105	103	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	-2.217	0.802	0.000
C2	-1.256	0.296	0.000
C3	0.000	0.987	0.000
C4	1.059	0.113	0.000
H5	-1.909	-1.818	0.000
C6	-1.129	-1.067	0.000
S7	0.544	-1.553	0.000
H8	1.182	2.791	0.000
H9	-0.349	2.924	0.884
H10	-0.349	2.924	-0.884
C11	0.132	2.484	0.000
H12	2.115	0.348	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0861	2.2250	3.3475	2.6378	2.1627	3.6285	3.9385	2.9622	2.9622	2.8894	4.3562
C2	1.0861		1.4340	2.3222	2.2119	1.3689	2.5800	3.4888	2.9173	2.9173	2.5918	3.3720
C3	2.2250	1.4340		1.3730	3.3927	2.3442	2.5973	2.1566	2.1570	2.1570	1.5032	2.2096
C4	3.3475	2.3222	1.3730		3.5400	2.4857	1.7432	2.6809	3.2653	3.2653	2.5466	1.0825
H5	2.6378	2.2119	3.3927	3.5400		1.0821	2.4666	5.5491	5.0691	5.0691	4.7616	4.5698
C6	2.1627	1.3689	2.3442	2.4857	1.0821		1.7418	4.4974	4.1614	4.1614	3.7689	3.5397
S7	3.6285	2.5800	2.5973	1.7432	2.4666	1.7418		4.3902	4.6491	4.6491	4.0582	2.4664
H8	3.9385	3.4888	2.1566	2.6809	5.5491	4.4974	4.3902		1.7726	1.7726	1.0943	2.6148
H9	2.9622	2.9173	2.1570	3.2653	5.0691	4.1614	4.6491	1.7726		1.7675	1.0975	3.6721
H10	2.9622	2.9173	2.1570	3.2653	5.0691	4.1614	4.6491	1.7726	1.7675		1.0975	3.6721
C11	2.8894	2.5918	1.5032	2.5466	4.7616	3.7689	4.0582	1.0943	1.0975	1.0975		2.9153
H12	4.3562	3.3720	2.2096	1.0825	4.5698	3.5397	2.4664	2.6148	3.6721	3.6721	2.9153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.397	H1	C2	C6	123.109
C2	C3	C4	111.619	C2	C3	C11	123.847
C2	C6	H5	128.587	C2	C6	S7	111.513
C3	C2	C6	113.494	C3	C4	S7	112.374
C3	C4	H12	127.882	C3	C11	H8	111.274
C3	C11	H9	111.113	C3	C11	H10	111.113
C4	C3	C11	124.534	C4	S7	C6	90.999
H5	C6	S7	119.900	S7	C4	H12	119.744
H8	C11	H9	107.947	H8	C11	H10	107.947
H9	C11	H10	107.274

All results from a given calculation for C₅H₆S (Thiophene, 3-methyl-)

using model chemistry: B97D3/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	H	0.099
2	C	-0.132
3	C	0.039
4	C	-0.203
5	H	0.149
6	C	-0.186
7	S	0.118
8	H	0.119
9	H	0.125
10	H	0.125
11	C	-0.390
12	H	0.139

	x	y	z	Total
	-0.303	0.850	0.000	0.902
CHELPG
AIM
ESP

	x	y	z
x	11.538	-0.412	0.000
y	-0.412	13.829	0.000
z	0.000	0.000	6.799

<r²>	189.053
(<r²>)^1/2	13.750

All results from a given calculation for C5H6S (Thiophene, 3-methyl-)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₅H₆S (Thiophene, 3-methyl-)