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	-627.433573
Energy at 298.15K	-627.441059
HF Energy	-627.433573
Nuclear repulsion energy	290.964446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4183	3792	109.33
2	A	3380	3063	7.82
3	A	3268	2962	16.61
4	A	3210	2909	46.65
5	A	3177	2879	16.95
6	A	3148	2854	52.17
7	A	1868	1693	75.91
8	A	1618	1466	3.68
9	A	1597	1447	2.00
10	A	1507	1366	123.99
11	A	1433	1299	40.91
12	A	1412	1280	45.11
13	A	1342	1216	3.64
14	A	1290	1169	15.40
15	A	1266	1148	116.09
16	A	1244	1128	8.96
17	A	1097	994	3.85
18	A	1054	955	1.36
19	A	981	889	18.74
20	A	920	833	37.90
21	A	891	807	32.99
22	A	872	790	1.04
23	A	751	681	3.97
24	A	590	534	4.06
25	A	548	497	2.98
26	A	505	458	6.67
27	A	412	374	4.35
28	A	269	244	7.91
29	A	208	188	113.46
30	A	165	150	5.46

Atom	x (Å)	y (Å)	z (Å)
S1	-1.534	-0.551	-0.079
C2	0.133	-1.113	0.073
C3	1.019	-0.150	0.007
C4	0.464	1.231	-0.205
C5	-0.999	1.165	0.227
O6	2.354	-0.365	0.016
H7	0.355	-2.154	0.167
H8	1.000	1.985	0.364
H9	-1.636	1.852	-0.307
H10	0.557	1.490	-1.256
H11	-1.085	1.352	1.287
H12	2.810	0.416	0.268

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7656	2.5860	2.6798	1.8228	3.8939	2.4894	3.6117	2.4154	3.1499	2.3850	4.4637
C2	1.7656		1.3099	2.3827	2.5477	2.3443	1.0688	3.2295	3.4728	2.9525	3.0054	3.0887
C3	2.5860	1.3099		1.5036	2.4189	1.3521	2.1169	2.1650	3.3405	2.1212	2.8849	1.8960
C4	2.6798	2.3827	1.5036		1.5266	2.4839	3.4066	1.0858	2.1924	1.0864	2.1535	2.5282
C5	1.8228	2.5477	2.4189	1.5266		3.6918	3.5845	2.1646	1.0784	2.1734	1.0799	3.8821
O6	3.8939	2.3443	1.3521	2.4839	3.6918		2.6870	2.7349	4.5764	2.8794	4.0485	0.9386
H7	2.4894	1.0688	2.1169	3.4066	3.5845	2.6870		4.1934	4.4980	3.9169	3.9522	3.5555
H8	3.6117	3.2295	2.1650	1.0858	2.1646	2.7349	4.1934		2.7231	1.7502	2.3656	2.3978
H9	2.4154	3.4728	3.3405	2.1924	1.0784	4.5764	4.4980	2.7231		2.4167	1.7589	4.7076
H10	3.1499	2.9525	2.1212	1.0864	2.1734	2.8794	3.9169	1.7502	2.4167		3.0294	2.9245
H11	2.3850	3.0054	2.8849	2.1535	1.0799	4.0485	3.9522	2.3656	1.7589	3.0294		4.1333
H12	4.4637	3.0887	1.8960	2.5282	3.8821	0.9386	3.5555	2.3978	4.7076	2.9245	4.1333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	113.635	S1	C2	H7	120.884
S1	C5	C4	105.940	S1	C5	H9	110.061
S1	C5	H11	107.745	C2	S1	C5	90.452
C2	C3	C4	115.580	C2	C3	O6	123.434
C3	C2	H7	125.434	C3	C4	C5	105.928
C3	C4	H8	112.460	C3	C4	H10	108.903
C3	O6	H12	110.422	C4	C3	C5	37.364
C4	C5	H9	113.506	C4	C5	H11	110.244
C5	C4	H8	110.780	C5	C4	H10	111.450
H8	C4	H10	107.364	H9	C5	H11	109.161

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-3-ol)

using model chemistry: HF/Def2TZVPP

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	-0.039
2	C	-0.091
3	C	0.116
4	C	-0.039
5	C	-0.105
6	O	-0.388
7	H	0.083
8	H	0.047
9	H	0.077
10	H	0.058
11	H	0.065
12	H	0.216

	x	y	z	Total
	1.450	2.890	0.467	3.267
CHELPG
AIM
ESP

	x	y	z
x	10.996	0.982	0.063
y	0.982	10.091	0.028
z	0.063	0.028	6.770

<r²>	187.282
(<r²>)^1/2	13.685

All results from a given calculation for C4H6OS (4,5-dihydrothiophene-3-ol)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-3-ol)