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	-517.250128
Energy at 298.15K	-517.258426
Nuclear repulsion energy	168.713868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3035	6.72
2	A'	3133	3008	22.16
3	A'	3054	2933	22.71
4	A'	3051	2929	12.17
5	A'	3049	2927	60.27
6	A'	1504	1444	3.77
7	A'	1488	1429	0.34
8	A'	1481	1422	15.18
9	A'	1415	1359	6.34
10	A'	1368	1313	2.23
11	A'	1304	1252	29.73
12	A'	1096	1052	3.42
13	A'	1007	967	2.05
14	A'	972	933	7.56
15	A'	741	711	0.93
16	A'	689	661	0.80
17	A'	346	333	1.19
18	A'	196	188	0.68
19	A"	3142	3016	19.20
20	A"	3135	3010	18.57
21	A"	3099	2975	10.03
22	A"	1495	1435	11.30
23	A"	1467	1408	10.20
24	A"	1264	1213	0.01
25	A"	1052	1010	0.10
26	A"	976	937	3.45
27	A"	794	762	3.98
28	A"	247	237	0.11
29	A"	169	163	0.41
30	A"	74	71	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.715	-1.339	0.000
H2	1.853	-2.425	0.000
H3	2.215	-0.935	0.886
H4	2.215	-0.935	-0.886
C5	0.230	-0.998	0.000
H6	-0.259	-1.418	-0.887
H7	-0.259	-1.418	0.887
S8	0.000	0.812	0.000
C9	-1.813	0.893	0.000
H10	-2.234	0.424	-0.894
H11	-2.234	0.424	0.894
H12	-2.088	1.951	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0950	1.0945	1.0945	1.5235	2.1656	2.1656	2.7511	4.1749	4.4164	4.4164	5.0284
H2	1.0950		1.7711	1.7711	2.1610	2.5025	2.5025	3.7302	4.9450	5.0620	5.0620	5.8891
H3	1.0945	1.7711		1.7721	2.1744	3.0815	2.5204	2.9568	4.5111	4.9809	4.6519	5.2560
H4	1.0945	1.7711	1.7721		2.1744	2.5204	3.0815	2.9568	4.5111	4.6519	4.9809	5.2560
C5	1.5235	2.1610	2.1744	2.1744		1.0962	1.0962	1.8252	2.7844	2.9826	2.9826	3.7512
H6	2.1656	2.5025	3.0815	2.5204	1.0962		1.7739	2.4138	2.9228	2.7007	3.2352	3.9343
H7	2.1656	2.5025	2.5204	3.0815	1.0962	1.7739		2.4138	2.9228	3.2352	2.7007	3.9343
S8	2.7511	3.7302	2.9568	2.9568	1.8252	2.4138	2.4138		1.8148	2.4376	2.4376	2.3782
C9	4.1749	4.9450	4.5111	4.5111	2.7844	2.9228	2.9228	1.8148		1.0943	1.0943	1.0926
H10	4.4164	5.0620	4.9809	4.6519	2.9826	2.7007	3.2352	2.4376	1.0943		1.7886	1.7755
H11	4.4164	5.0620	4.6519	4.9809	2.9826	3.2352	2.7007	2.4376	1.0943	1.7886		1.7755
H12	5.0284	5.8891	5.2560	5.2560	3.7512	3.9343	3.9343	2.3782	1.0926	1.7755	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.448	C1	C5	H7	110.448
C1	C5	S8	110.154	H2	C1	H3	107.974
H2	C1	H4	107.974	H2	C1	C5	110.157
H3	C1	H4	108.101	H3	C1	C5	111.254
H4	C1	C5	111.254	C5	S8	C9	99.808
H6	C5	H7	108.019	H6	C5	S8	108.858
H7	C5	S8	108.858	S8	C9	H10	111.429
S8	C9	H11	111.429	S8	C9	H12	107.138
H10	C9	H11	109.616	H10	C9	H12	108.558
H11	C9	H12	108.558

All results from a given calculation for CH₃SCH₂CH₃ (Ethane, (methylthio)-)

using model chemistry: B3PW91/6-31+G**

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	C	-0.648
2	H	0.170
3	H	0.179
4	H	0.179
5	C	-0.251
6	H	0.184
7	H	0.184
8	S	-0.012
9	C	-0.555
10	H	0.187
11	H	0.187
12	H	0.194

	x	y	z	Total
	-1.078	-1.397	0.000	1.765
CHELPG
AIM
ESP

<r²>	138.979
(<r²>)^1/2	11.789

All results from a given calculation for CH3SCH2CH3 (Ethane, (methylthio)-)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for CH₃SCH₂CH₃ (Ethane, (methylthio)-)