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	-627.422985
Energy at 298.15K	-627.430484
Nuclear repulsion energy	291.085322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4197	3813	113.27
2	A	3375	3067	8.07
3	A	3264	2966	14.48
4	A	3205	2912	44.69
5	A	3172	2882	15.58
6	A	3143	2856	50.84
7	A	1864	1693	79.75
8	A	1617	1469	3.95
9	A	1596	1450	2.44
10	A	1507	1370	128.06
11	A	1433	1302	38.16
12	A	1411	1282	45.91
13	A	1341	1218	4.10
14	A	1287	1169	14.60
15	A	1266	1151	115.89
16	A	1244	1130	8.48
17	A	1095	995	3.71
18	A	1054	958	1.40
19	A	982	892	18.72
20	A	919	835	36.93
21	A	892	810	32.00
22	A	872	792	0.81
23	A	750	682	4.02
24	A	589	536	4.15
25	A	548	498	3.18
26	A	504	458	6.47
27	A	413	375	4.22
28	A	269	244	8.18
29	A	206	187	109.92
30	A	169	154	6.73

Atom	x (Å)	y (Å)	z (Å)
S1	-1.539	-0.546	-0.079
C2	0.125	-1.115	0.075
C3	1.022	-0.157	0.010
C4	0.477	1.231	-0.194
C5	-0.995	1.167	0.218
O6	2.351	-0.373	0.019
H7	0.336	-2.160	0.162
H8	1.012	1.969	0.396
H9	-1.619	1.849	-0.339
H10	0.588	1.506	-1.240
H11	-1.100	1.378	1.273
H12	2.823	0.417	0.206

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7658	2.5924	2.6897	1.8214	3.8956	2.4864	3.6137	2.4099	3.1755	2.3924	4.4762
C2	1.7658		1.3141	2.3874	2.5466	2.3474	1.0699	3.2256	3.4637	2.9690	3.0258	3.1054
C3	2.5924	1.3141		1.5052	2.4226	1.3463	2.1229	2.1615	3.3347	2.1256	2.9083	1.9001
C4	2.6897	2.3874	1.5052		1.5305	2.4757	3.4128	1.0860	2.1897	1.0873	2.1589	2.5148
C5	1.8214	2.5466	2.4226	1.5305		3.6894	3.5846	2.1690	1.0787	2.1791	1.0809	3.8913
O6	3.8956	2.3474	1.3463	2.4757	3.6894		2.6978	2.7244	4.5632	2.8677	4.0683	0.9388
H7	2.4864	1.0699	2.1229	3.4128	3.5846	2.6978		4.1914	4.4884	3.9337	3.9775	3.5820
H8	3.6137	3.2256	2.1615	1.0860	2.1690	2.7244	4.1914		2.7338	1.7520	2.3618	2.3928
H9	2.4099	3.4637	3.3347	2.1897	1.0787	4.5632	4.4884	2.7338		2.4078	1.7578	4.6982
H10	3.1755	2.9690	2.1256	1.0873	2.1791	2.8677	3.9337	1.7520	2.4078		3.0299	2.8758
H11	2.3924	3.0258	2.9083	2.1589	1.0809	4.0683	3.9775	2.3618	1.7578	3.0299		4.1774
H12	4.4762	3.1054	1.9001	2.5148	3.8913	0.9388	3.5820	2.3928	4.6982	2.8758	4.1774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	113.838	S1	C2	H7	120.533
S1	C5	C4	106.404	S1	C5	H9	109.725
S1	C5	H11	108.317	C2	S1	C5	90.443
C2	C3	C4	115.567	C2	C3	O6	123.849
C3	C2	H7	125.561	C3	C4	C5	105.886
C3	C4	H8	112.046	C3	C4	H10	109.086
C3	O6	H12	111.253	C4	C3	C5	37.417
C4	C5	H9	112.971	C4	C5	H11	110.339
C5	C4	H8	110.844	C5	C4	H10	111.581
H8	C4	H10	107.441	H9	C5	H11	108.966

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

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	S	-0.443
2	C	0.120
3	C	0.415
4	C	0.092
5	C	-0.317
6	O	-0.786
7	H	0.140
8	H	0.118
9	H	0.135
10	H	0.143
11	H	0.146
12	H	0.235

	x	y	z	Total
	1.447	2.906	0.457	3.279
CHELPG
AIM
ESP

	x	y	z
x	11.536	0.996	0.042
y	0.996	10.303	-0.043
z	0.042	-0.043	7.562

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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