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	-630.613988
Energy at 298.15K	-630.622437
Nuclear repulsion energy	293.133146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3046	4.67
2	A	3175	3021	20.26
3	A	3164	3011	16.51
4	A	3164	3011	4.45
5	A	3149	2996	1.48
6	A	3094	2944	17.98
7	A	3083	2933	0.95
8	A	3081	2931	20.87
9	A	1832	1743	301.99
10	A	1519	1445	3.69
11	A	1510	1437	10.44
12	A	1499	1427	1.59
13	A	1489	1416	15.35
14	A	1472	1401	19.35
15	A	1430	1361	5.47
16	A	1393	1326	27.49
17	A	1316	1252	23.13
18	A	1285	1223	0.03
19	A	1165	1108	169.20
20	A	1091	1038	8.34
21	A	1062	1010	0.04
22	A	1027	977	2.98
23	A	1012	963	4.03
24	A	960	914	35.53
25	A	801	763	6.07
26	A	714	680	0.26
27	A	653	622	59.93
28	A	518	493	2.38
29	A	452	430	3.39
30	A	379	361	1.94
31	A	306	291	0.98
32	A	260	248	0.10
33	A	160	152	1.14
34	A	143	136	0.15
35	A	89	85	0.33
36	A	57	54	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	2.351	-0.824	0.000
C2	1.406	-0.075	0.000
S3	-0.234	-0.805	-0.000
H4	1.060	1.862	-0.882
H5	2.598	1.671	-0.001
H6	1.062	1.862	0.883
C7	1.537	1.427	0.000
H8	-1.242	1.213	0.885
H9	-1.243	1.212	-0.887
C10	-1.407	0.595	-0.001
H11	-3.012	-0.573	-0.883
H12	-3.545	0.863	0.000
H13	-3.011	-0.572	0.886
C14	-2.825	0.041	0.001

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2060	2.5848	3.1076	2.5070	3.1068	2.3932	4.2240	4.2247	4.0169	5.4411	6.1322	5.4406	5.2479
C2	1.2060		1.7943	2.1561	2.1145	2.1559	1.5073	3.0745	3.0755	2.8913	4.5325	5.0383	4.5319	4.2323
S3	2.5848	1.7943		3.0924	3.7616	3.0930	2.8483	2.4231	2.4231	1.8262	2.9245	3.7072	2.9245	2.7258
H4	3.1076	2.1561	3.0924		1.7829	1.7647	1.0928	2.9736	2.3936	2.9103	4.7451	4.7938	5.0619	4.3809
H5	2.5070	2.1145	3.7616	1.7829		1.7828	1.0895	3.9678	3.9693	4.1475	6.1068	6.1959	6.1058	5.6633
H6	3.1068	2.1559	3.0930	1.7647	1.7828		1.0928	2.3934	2.9782	2.9122	5.0640	4.7953	4.7443	4.3820
C7	2.3932	1.5073	2.8483	1.0928	1.0895	1.0928		2.9241	2.9261	3.0591	5.0469	5.1125	5.0458	4.5768
H8	4.2240	3.0745	2.4231	2.9736	3.9678	2.3934	2.9241		1.7720	1.0925	3.0739	2.4912	2.5129	2.1592
H9	4.2247	3.0755	2.4231	2.3936	3.9693	2.9782	2.9261	1.7720		1.0925	2.5129	2.4911	3.0739	2.1592
C10	4.0169	2.8913	1.8262	2.9103	4.1475	2.9122	3.0591	1.0925	1.0925		2.1724	2.1544	2.1723	1.5225
H11	5.4411	4.5325	2.9245	4.7451	6.1068	5.0640	5.0469	3.0739	2.5129	2.1724		1.7684	1.7687	1.0922
H12	6.1322	5.0383	3.7072	4.7938	6.1959	4.7953	5.1125	2.4912	2.4911	2.1544	1.7684		1.7685	1.0927
H13	5.4406	4.5319	2.9245	5.0619	6.1058	4.7443	5.0458	2.5129	3.0739	2.1723	1.7687	1.7685		1.0922
C14	5.2479	4.2323	2.7258	4.3809	5.6633	4.3820	4.5768	2.1592	2.1592	1.5225	1.0922	1.0927	1.0922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.628	O1	C2	C7	123.387
C2	S3	C10	105.986	C2	C7	H4	111.034
C2	C7	H5	107.951	C2	C7	H6	111.022
S3	C2	C7	118.985	S3	C10	H8	109.666
S3	C10	H9	109.666	S3	C10	C14	108.639
H4	C7	H5	109.569	H4	C7	H6	107.691
H5	C7	H6	109.564	H8	C10	H9	108.392
H8	C10	C14	110.234	H9	C10	C14	110.235
C10	C14	H11	111.304	C10	C14	H12	109.838
C10	C14	H13	111.303	H11	C14	H12	108.071
H11	C14	H13	108.134	H12	C14	H13	108.073

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

using model chemistry: mPW1PW91/6-31G**

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	-0.419
2	C	0.255
3	S	0.156
4	H	0.163
5	H	0.180
6	H	0.163
7	C	-0.462
8	H	0.168
9	H	0.168
10	C	-0.426
11	H	0.159
12	H	0.146
13	H	0.159
14	C	-0.412

	x	y	z	Total
	-2.578	3.522	-0.000	4.364
CHELPG
AIM
ESP

<r²>	250.501
(<r²>)^1/2	15.827

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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