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	-625.260583
Energy at 298.15K	-625.269103
Nuclear repulsion energy	294.019392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3050	1.55
2	A	3081	3026	7.94
3	A	3078	3022	7.31
4	A	3059	3004	1.00
5	A	3039	2984	2.49
6	A	2995	2941	12.28
7	A	2988	2935	6.67
8	A	2988	2934	4.29
9	A	1716	1685	177.31
10	A	1503	1476	10.01
11	A	1495	1468	20.25
12	A	1473	1447	25.91
13	A	1466	1439	1.47
14	A	1441	1415	38.47
15	A	1405	1380	20.56
16	A	1365	1341	46.60
17	A	1279	1256	14.28
18	A	1265	1243	0.37
19	A	1121	1101	141.08
20	A	1066	1047	10.40
21	A	1045	1026	0.01
22	A	1024	1005	6.57
23	A	1006	987	7.34
24	A	923	906	40.00
25	A	799	785	12.90
26	A	701	688	0.91
27	A	620	609	54.07
28	A	527	518	0.17
29	A	426	419	3.49
30	A	370	363	0.84
31	A	317	311	1.95
32	A	258	254	0.04
33	A	200	197	0.94
34	A	170	167	0.79
35	A	104	102	0.27
36	A	64	63	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-2.395	-0.785	-0.001
C2	-1.402	-0.060	-0.000
S3	0.217	-0.815	0.000
H4	-0.908	1.842	0.892
H5	-2.473	1.770	0.000
H6	-0.907	1.842	-0.891
C7	-1.423	1.439	0.000
H8	1.214	1.205	-0.897
H9	1.215	1.206	0.896
C10	1.379	0.580	-0.000
H11	2.965	-0.610	0.894
H12	3.531	0.834	-0.001
H13	2.964	-0.610	-0.895
C14	2.793	0.014	-0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2289	2.6120	3.1477	2.5566	3.1477	2.4272	4.2177	4.2183	4.0128	5.4363	6.1432	5.4359	5.2487
C2	1.2289		1.7868	2.1581	2.1205	2.1581	1.4992	3.0418	3.0421	2.8540	4.4915	5.0141	4.4913	4.1959
S3	2.6120	1.7868		3.0194	3.7310	3.0196	2.7873	2.4247	2.4247	1.8150	2.8965	3.7016	2.8965	2.7057
H4	3.1477	2.1581	3.0194		1.8031	1.7827	1.1057	2.8475	2.2155	2.7598	4.5830	4.6385	4.9190	4.2227
H5	2.5566	2.1205	3.7310	1.8031		1.8031	1.1013	3.8369	3.8368	4.0318	6.0028	6.0769	6.0029	5.5512
H6	3.1477	2.1581	3.0196	1.7827	1.8031		1.1057	2.2152	2.8460	2.7591	4.9183	4.6377	4.5830	4.2222
C7	2.4272	1.4992	2.7873	1.1057	1.1013	1.1057		2.7955	2.7952	2.9306	4.9241	4.9909	4.9243	4.4502
H8	4.2177	3.0418	2.4247	2.8475	3.8369	2.2152	2.7955		1.7930	1.1055	3.0929	2.5118	2.5216	2.1714
H9	4.2183	3.0421	2.4247	2.2155	3.8368	2.8460	2.7952	1.7930		1.1055	2.5216	2.5117	3.0929	2.1714
C10	4.0128	2.8540	1.8150	2.7598	4.0318	2.7591	2.9306	1.1055	1.1055		2.1748	2.1674	2.1748	1.5231
H11	5.4363	4.4915	2.8965	4.5830	6.0028	4.9183	4.9241	3.0929	2.5216	2.1748		1.7909	1.7889	1.1039
H12	6.1432	5.0141	3.7016	4.6385	6.0769	4.6377	4.9909	2.5118	2.5117	2.1674	1.7909		1.7909	1.1038
H13	5.4359	4.4913	2.8965	4.9190	6.0029	4.5830	4.9243	2.5216	3.0929	2.1748	1.7889	1.7909		1.1039
C14	5.2487	4.1959	2.7057	4.2227	5.5512	4.2222	4.4502	2.1714	2.1714	1.5231	1.1039	1.1038	1.1039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.860	O1	C2	C7	125.375
C2	S3	C10	104.812	C2	C7	H4	110.980
C2	C7	H5	108.286	C2	C7	H6	110.978
S3	C2	C7	115.765	S3	C10	H8	109.852
S3	C10	H9	109.852	S3	C10	C14	107.978
H4	C7	H5	109.573	H4	C7	H6	107.440
H5	C7	H6	109.572	H8	C10	H9	108.381
H8	C10	C14	110.389	H9	C10	C14	110.389
C10	C14	H11	110.753	C10	C14	H12	110.170
C10	C14	H13	110.753	H11	C14	H12	108.424
H11	C14	H13	108.239	H12	C14	H13	108.424

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

using model chemistry: LSDA/3-21G*

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	-0.386
2	C	0.174
3	S	0.257
4	H	0.247
5	H	0.262
6	H	0.246
7	C	-0.721
8	H	0.246
9	H	0.246
10	C	-0.631
11	H	0.240
12	H	0.233
13	H	0.240
14	C	-0.653

	x	y	z	Total
	2.601	3.293	0.001	4.196
CHELPG
AIM
ESP

	x	y	z
x	12.291	-0.024	0.001
y	-0.024	8.357	0.000
z	0.001	0.000	5.917

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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