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	-242.532225
Energy at 298.15K	-242.540432
Nuclear repulsion energy	200.464690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3055	11.92
2	A	3171	3047	49.47
3	A	3144	3022	7.73
4	A	3142	3020	7.59
5	A	3136	3015	31.84
6	A	3089	2969	22.09
7	A	3057	2938	2.79
8	A	3049	2930	31.41
9	A	1683	1618	307.70
10	A	1526	1467	8.26
11	A	1515	1457	15.68
12	A	1503	1445	3.75
13	A	1503	1445	21.92
14	A	1488	1430	38.10
15	A	1447	1391	16.97
16	A	1419	1364	31.95
17	A	1322	1271	26.71
18	A	1285	1235	0.33
19	A	1151	1107	141.11
20	A	1091	1049	6.13
21	A	1064	1023	0.00
22	A	1045	1005	3.70
23	A	1012	973	11.49
24	A	956	919	53.92
25	A	808	777	11.35
26	A	643	618	0.18
27	A	602	579	76.56
28	A	506	487	1.40
29	A	436	419	5.01
30	A	359	345	1.78
31	A	297	285	1.33
32	A	245	235	0.04
33	A	156	150	1.06
34	A	138	132	0.10
35	A	72	69	0.85
36	A	32	31	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	2.408	-0.947	-0.000
C2	1.407	-0.220	-0.000
S3	-0.271	-1.040	0.000
H4	0.973	1.710	-0.886
H5	2.521	1.602	-0.001
H6	0.975	1.710	0.888
C7	1.471	1.298	0.000
H8	-1.348	1.010	0.892
H9	-1.349	1.009	-0.894
C10	-1.521	0.401	-0.001
H11	-3.117	-0.805	-0.887
H12	-3.677	0.628	-0.000
H13	-3.116	-0.803	0.889
C14	-2.940	-0.186	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2382	2.6810	3.1475	2.5518	3.1468	2.4332	4.3293	4.3294	4.1544	5.5979	6.2864	5.5979	5.4027
C2	1.2382		1.8677	2.1672	2.1353	2.1671	1.5188	3.1463	3.1467	2.9928	4.6467	5.1542	4.6465	4.3471
S3	2.6810	1.8677		3.1463	3.8441	3.1469	2.9156	2.4823	2.4823	1.9080	2.9904	3.7931	2.9906	2.8028
H4	3.1475	2.1672	3.1463		1.7863	1.7737	1.0967	3.0067	2.4258	2.9529	4.8014	4.8563	5.1179	4.4380
H5	2.5518	2.1353	3.8441	1.7863		1.7862	1.0935	4.0148	4.0156	4.2166	6.1937	6.2743	6.1932	5.7464
H6	3.1468	2.1671	3.1469	1.7737	1.7862		1.0967	2.4264	3.0109	2.9549	5.1201	4.8582	4.8014	4.4395
C7	2.4332	1.5188	2.9156	1.0967	1.0935	1.0967		2.9706	2.9719	3.1231	5.1237	5.1913	5.1229	4.6537
H8	4.3293	3.1463	2.4823	3.0067	4.0148	2.4264	2.9706		1.7854	1.0941	3.0961	2.5229	2.5326	2.1815
H9	4.3294	3.1467	2.4823	2.4258	4.0156	3.0109	2.9719	1.7854		1.0941	2.5327	2.5228	3.0961	2.1815
C10	4.1544	2.9928	1.9080	2.9529	4.2166	2.9549	3.1231	1.0941	1.0941		2.1878	2.1682	2.1878	1.5358
H11	5.5979	4.6467	2.9904	4.8014	6.1937	5.1201	5.1237	3.0961	2.5327	2.1878		1.7757	1.7763	1.0963
H12	6.2864	5.1542	3.7931	4.8563	6.2743	4.8582	5.1913	2.5229	2.5228	2.1682	1.7757		1.7758	1.0980
H13	5.5979	4.6465	2.9906	5.1179	6.1932	4.8014	5.1229	2.5326	3.0961	2.1878	1.7763	1.7758		1.0963
C14	5.4027	4.3471	2.8028	4.4380	5.7464	4.4395	4.6537	2.1815	2.1815	1.5358	1.0963	1.0980	1.0963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.930	O1	C2	C7	123.587
C2	S3	C10	104.860	C2	C7	H4	110.881
C2	C7	H5	108.555	C2	C7	H6	110.871
S3	C2	C7	118.483	S3	C10	H8	108.491
S3	C10	H9	108.489	S3	C10	C14	108.470
H4	C7	H5	109.289	H4	C7	H6	107.934
H5	C7	H6	109.286	H8	C10	H9	109.351
H8	C10	C14	110.983	H9	C10	C14	110.984
C10	C14	H11	111.353	C10	C14	H12	109.701
C10	C14	H13	111.352	H11	C14	H12	108.046
H11	C14	H13	108.222	H12	C14	H13	108.047

All results from a given calculation for C₄H₈OS (s-Ethyl thioacetate)

using model chemistry: B3LYP/LANL2DZ

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	O	-0.212
2	C	0.012
3	S	0.165
4	H	0.225
5	H	0.247
6	H	0.225
7	C	-0.627
8	H	0.238
9	H	0.238
10	C	-0.552
11	H	0.220
12	H	0.208
13	H	0.220
14	C	-0.607

	x	y	z	Total
	-3.024	3.971	0.000	4.991
CHELPG
AIM
ESP

	x	y	z
x	13.335	-0.369	0.006
y	-0.369	8.734	0.001
z	0.006	0.001	5.681

<r²>	252.848
(<r²>)^1/2	15.901

All results from a given calculation for C4H8OS (s-Ethyl thioacetate)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₄H₈OS (s-Ethyl thioacetate)