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	-555.571910
Energy at 298.15K	-555.582850
HF Energy	-554.822525
Nuclear repulsion energy	238.189039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3032	18.98
2	A	3240	3027	13.51
3	A	3223	3011	29.73
4	A	3214	3003	25.46
5	A	3167	2959	21.48
6	A	3139	2933	7.68
7	A	3133	2927	19.28
8	A	3123	2918	23.41
9	A	3110	2906	18.75
10	A	2819	2634	10.25
11	A	1570	1467	4.16
12	A	1558	1456	8.26
13	A	1557	1455	0.93
14	A	1554	1452	6.95
15	A	1540	1439	1.01
16	A	1467	1371	6.44
17	A	1463	1367	1.79
18	A	1426	1332	1.04
19	A	1378	1287	11.01
20	A	1349	1260	0.73
21	A	1321	1235	3.35
22	A	1227	1146	1.21
23	A	1169	1092	5.57
24	A	1163	1087	7.57
25	A	1080	1009	0.16
26	A	1045	976	5.74
27	A	1003	937	2.56
28	A	917	857	8.49
29	A	893	834	2.54
30	A	816	762	5.87
31	A	651	609	2.58
32	A	470	440	0.51
33	A	391	365	1.31
34	A	346	323	1.30
35	A	271	253	0.25
36	A	243	227	0.32
37	A	228	213	0.54
38	A	207	193	18.57
39	A	114	107	0.21

Atom	x (Å)	y (Å)	z (Å)
S1	0.969	-1.204	-0.004
H2	1.196	-0.966	1.287
C3	1.208	1.554	-0.016
H4	1.399	1.587	1.056
H5	0.790	2.516	-0.311
C6	0.234	0.433	-0.348
H7	0.072	0.412	-1.429
C8	-1.114	0.633	0.340
H9	-1.432	1.661	0.147
H10	-0.971	0.552	1.420
C11	-2.204	-0.324	-0.118
H12	-2.373	-0.228	-1.190
H13	-1.930	-1.355	0.087
H14	-3.143	-0.111	0.388
H15	2.157	1.415	-0.527

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3326	2.7682	3.0157	3.7368	1.8267	2.3332	2.7982	3.7401	2.9790	3.2940	3.6773	2.9040	4.2724	2.9225
H2	1.3326		2.8371	2.5707	3.8529	2.3573	3.2462	2.9649	3.8863	2.6493	3.7343	4.4065	3.3708	4.5129	3.1432
C3	2.7682	2.8371		1.0898	1.0897	1.5218	2.1421	2.5235	2.6467	2.7957	3.8959	4.1681	4.2804	4.6762	1.0867
H4	3.0157	2.5707	1.0898		1.7623	2.1588	3.0518	2.7821	2.9742	2.6117	4.2439	4.7501	4.5469	4.8948	1.7632
H5	3.7368	3.8529	1.0897	1.7623		2.1565	2.4880	2.7563	2.4243	3.1556	4.1313	4.2783	4.7483	4.7812	1.7689
C6	1.8267	2.3573	1.5218	2.1588	2.1565		1.0926	1.5267	2.1274	2.1432	2.5628	2.8177	2.8408	3.4987	2.1667
H7	2.3332	3.2462	2.1421	3.0518	2.4880	1.0926		2.1409	2.5103	3.0370	2.7274	2.5384	3.0711	3.7297	2.4831
C8	2.7982	2.9649	2.5235	2.7821	2.7563	1.5267	2.1409		1.0929	1.0927	1.5208	2.1598	2.1637	2.1614	3.4733
H9	3.7401	3.8863	2.6467	2.9742	2.4243	2.1274	2.5103	1.0929		1.7499	2.1462	2.4978	3.0574	2.4750	3.6597
H10	2.9790	2.6493	2.7957	2.6117	3.1556	2.1432	3.0370	1.0927	1.7499		2.1573	3.0636	2.5165	2.4944	3.7842
C11	3.2940	3.7343	3.8959	4.2439	4.1313	2.5628	2.7274	1.5208	2.1462	2.1573		1.0893	1.0865	1.0881	4.7125
H12	3.6773	4.4065	4.1681	4.7501	4.2783	2.8177	2.5384	2.1598	2.4978	3.0636	1.0893		1.7607	1.7600	4.8638
H13	2.9040	3.3708	4.2804	4.5469	4.7483	2.8408	3.0711	2.1637	3.0574	2.5165	1.0865	1.7607		1.7636	4.9753
H14	4.2724	4.5129	4.6762	4.8948	4.7812	3.4987	3.7297	2.1614	2.4750	2.4944	1.0881	1.7600	1.7636		5.5907
H15	2.9225	3.1432	1.0867	1.7632	1.7689	2.1667	2.4831	3.4733	3.6597	3.7842	4.7125	4.8638	4.9753	5.5907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.195	S1	C6	H7	103.223
S1	C6	C8	112.809	H2	S1	C6	95.230
C3	C6	H7	108.926	C3	C6	C8	111.745
H4	C3	H5	107.918	H4	C3	C6	110.414
H4	C3	H15	108.214	H5	C3	C6	110.238
H5	C3	H15	108.736	C6	C3	H15	111.228
C6	C8	H9	107.455	C6	C8	H10	108.677
C6	C8	C11	114.485	H7	C6	C8	108.504
C8	C11	H12	110.593	C8	C11	H13	111.074
C8	C11	H14	110.786	H9	C8	H10	106.386
H9	C8	C11	109.308	H10	C8	C11	110.190
H12	C11	H13	108.038	H12	C11	H14	107.855
H13	C11	H14	108.379

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

using model chemistry: MP2=FULL/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

All results from a given calculation for CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)