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	-630.654383
Energy at 298.15K
HF Energy	-630.654383
Nuclear repulsion energy	293.242672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3034	6.88
2	A	3150	3013	32.54
3	A	3145	3008	1.49
4	A	3137	3000	22.12
5	A	3128	2992	0.40
6	A	3082	2948	20.86
7	A	3066	2932	1.04
8	A	3059	2926	22.89
9	A	1830	1751	342.15
10	A	1502	1436	3.93
11	A	1501	1436	14.32
12	A	1492	1427	11.44
13	A	1492	1427	4.09
14	A	1474	1410	19.79
15	A	1423	1361	6.78
16	A	1397	1337	25.04
17	A	1323	1266	26.43
18	A	1291	1234	0.24
19	A	1164	1113	157.04
20	A	1088	1041	3.27
21	A	1058	1012	0.58
22	A	1031	987	2.27
23	A	1012	968	6.14
24	A	964	922	54.78
25	A	802	767	7.02
26	A	706	675	0.25
27	A	649	621	68.50
28	A	525	502	2.12
29	A	459	439	3.58
30	A	388	371	1.68
31	A	321	307	1.60
32	A	248	237	0.09
33	A	223	214	0.00
34	A	180	172	0.97
35	A	79	75	0.38
36	A	29i	28i	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	2.343	-0.825	-0.001
C2	1.404	-0.076	0.000
S3	-0.235	-0.807	0.000
H4	1.080	1.862	-0.883
H5	2.615	1.657	-0.001
H6	1.081	1.862	0.884
C7	1.551	1.425	0.000
H8	-1.242	1.210	0.887
H9	-1.242	1.209	-0.887
C10	-1.407	0.596	-0.000
H11	-3.020	-0.564	-0.885
H12	-3.547	0.873	-0.000
H13	-3.020	-0.563	0.885
C14	-2.831	0.048	-0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2010	2.5781	3.0974	2.4970	3.0975	2.3857	4.2171	4.2166	4.0106	5.4421	6.1302	5.4425	5.2475
C2	1.2010		1.7943	2.1547	2.1147	2.1546	1.5089	3.0730	3.0731	2.8907	4.5383	5.0414	4.5382	4.2371
S3	2.5781	1.7943		3.1032	3.7674	3.1041	2.8586	2.4222	2.4222	1.8281	2.9328	3.7140	2.9328	2.7335
H4	3.0974	2.1547	3.1032		1.7827	1.7673	1.0921	2.9916	2.4120	2.9272	4.7637	4.8128	5.0811	4.4006
H5	2.4970	2.1147	3.7674	1.7827		1.7827	1.0892	3.9836	3.9833	4.1603	6.1214	6.2119	6.1216	5.6792
H6	3.0975	2.1546	3.1041	1.7673	1.7827		1.0921	2.4136	2.9938	2.9290	5.0829	4.8147	4.7650	4.4023
C7	2.3857	1.5089	2.8586	1.0921	1.0892	1.0921		2.9386	2.9388	3.0725	5.0631	5.1278	5.0630	4.5935
H8	4.2171	3.0730	2.4222	2.9916	3.9836	2.4136	2.9386		1.7738	1.0911	3.0730	2.4922	2.5108	2.1587
H9	4.2166	3.0731	2.4222	2.4120	3.9833	2.9938	2.9388	1.7738		1.0911	2.5108	2.4922	3.0730	2.1587
C10	4.0106	2.8907	1.8281	2.9272	4.1603	2.9290	3.0725	1.0911	1.0911		2.1744	2.1576	2.1744	1.5255
H11	5.4421	4.5383	2.9328	4.7637	6.1214	5.0829	5.0631	3.0730	2.5108	2.1744		1.7677	1.7700	1.0921
H12	6.1302	5.0414	3.7140	4.8128	6.2119	4.8147	5.1278	2.4922	2.4922	2.1576	1.7677		1.7677	1.0925
H13	5.4425	4.5382	2.9328	5.0811	6.1216	4.7650	5.0630	2.5108	3.0730	2.1744	1.7700	1.7677		1.0921
C14	5.2475	4.2371	2.7335	4.4006	5.6792	4.4023	4.5935	2.1587	2.1587	1.5255	1.0921	1.0925	1.0921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.419	O1	C2	C7	122.974
C2	S3	C10	105.877	C2	C7	H4	110.851
C2	C7	H5	107.871	C2	C7	H6	110.844
S3	C2	C7	119.607	S3	C10	H8	109.545
S3	C10	H9	109.545	S3	C10	C14	108.858
H4	C7	H5	109.625	H4	C7	H6	108.022
H5	C7	H6	109.622	H8	C10	H9	108.748
H8	C10	C14	110.066	H9	C10	C14	110.067
C10	C14	H11	111.258	C10	C14	H12	109.896
C10	C14	H13	111.258	H11	C14	H12	108.029
H11	C14	H13	108.254	H12	C14	H13	108.029

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

using model chemistry: wB97X-D/6-311G**

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	-0.295
2	C	0.101
3	S	0.118
4	H	0.145
5	H	0.161
6	H	0.145
7	C	-0.346
8	H	0.161
9	H	0.161
10	C	-0.435
11	H	0.141
12	H	0.130
13	H	0.141
14	C	-0.328

	x	y	z	Total
	-2.580	3.534	0.000	4.375
CHELPG
AIM
ESP

	x	y	z
x	13.083	-0.041	0.000
y	-0.041	9.464	0.000
z	0.000	0.000	6.662

<r²>	250.597
(<r²>)^1/2	15.830

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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