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	-556.385792
Energy at 298.15K	-556.396642
HF Energy	-556.098488
Nuclear repulsion energy	244.550648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3145	30.99
2	A'	3129	3129	35.37
3	A'	3118	3118	46.70
4	A'	3059	3059	25.12
5	A'	3050	3050	37.03
6	A'	2647	2647	15.46
7	A'	1549	1549	9.65
8	A'	1534	1534	12.49
9	A'	1519	1519	0.37
10	A'	1462	1462	1.07
11	A'	1432	1432	12.78
12	A'	1278	1278	0.31
13	A'	1222	1222	43.11
14	A'	1080	1080	2.50
15	A'	961	961	0.82
16	A'	890	890	5.39
17	A'	839	839	1.81
18	A'	598	598	5.39
19	A'	399	399	1.22
20	A'	373	373	0.21
21	A'	307	307	0.15
22	A'	290	290	0.87
23	A"	3143	3143	31.86
24	A"	3138	3138	5.48
25	A"	3113	3113	0.77
26	A"	3046	3046	19.42
27	A"	1536	1536	9.84
28	A"	1515	1515	0.37
29	A"	1508	1508	0.06
30	A"	1432	1432	11.34
31	A"	1265	1265	3.01
32	A"	1068	1068	0.21
33	A"	987	987	0.01
34	A"	953	953	0.27
35	A"	407	407	0.23
36	A"	307	307	1.51
37	A"	290	290	0.00
38	A"	254	254	5.07
39	A"	203	203	14.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	-0.009	0.000
S2	-1.502	0.092	0.000
C3	0.833	1.444	0.000
C4	0.833	-0.731	1.258
C5	0.833	-0.731	-1.258
H6	-1.727	-1.237	0.000
H7	1.926	1.467	0.000
H8	0.484	1.979	-0.885
H9	0.484	1.979	0.885
H10	1.927	-0.758	1.280
H11	1.927	-0.758	-1.280
H12	0.483	-0.228	2.160
H13	0.475	-1.763	1.287
H14	0.483	-0.228	-2.160
H15	0.475	-1.763	-1.287

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8541	1.5313	1.5298	1.5298	2.4124	2.1602	2.1803	2.1803	2.1656	2.1656	2.1750	2.1794	2.1750	2.1794
S2	1.8541		2.6986	2.7781	2.7781	1.3485	3.6939	2.8791	2.8791	3.7581	3.7581	2.9509	3.0016	2.9509	3.0016
C3	1.5313	2.6986		2.5129	2.5129	3.7075	1.0929	1.0916	1.0916	2.7714	2.7714	2.7534	3.4739	2.7534	3.4739
C4	1.5298	2.7781	2.5129		2.5169	2.8977	2.7589	3.4732	2.7584	1.0945	2.7642	1.0905	1.0923	3.4730	2.7702
C5	1.5298	2.7781	2.5129	2.5169		2.8977	2.7589	2.7584	3.4732	2.7642	1.0945	3.4730	2.7702	1.0905	1.0923
H6	2.4124	1.3485	3.7075	2.8977	2.8977		4.5455	4.0024	4.0024	3.9018	3.9018	3.2510	2.6047	3.2510	2.6047
H7	2.1602	3.6939	1.0929	2.7589	2.7589	4.5455		1.7676	1.7676	2.5667	2.5667	3.1017	3.7678	3.1017	3.7678
H8	2.1803	2.8791	1.0916	3.4732	2.7584	4.0024	1.7676		1.7696	3.7761	3.1191	3.7603	4.3269	2.5487	3.7637
H9	2.1803	2.8791	1.0916	2.7584	3.4732	4.0024	1.7676	1.7696		3.1191	3.7761	2.5487	3.7637	3.7603	4.3269
H10	2.1656	3.7581	2.7714	1.0945	2.7642	3.9018	2.5667	3.7761	3.1191		2.5598	1.7725	1.7662	3.7682	3.1162
H11	2.1656	3.7581	2.7714	2.7642	1.0945	3.9018	2.5667	3.1191	3.7761	2.5598		3.7682	3.1162	1.7725	1.7662
H12	2.1750	2.9509	2.7534	1.0905	3.4730	3.2510	3.1017	3.7603	2.5487	1.7725	3.7682		1.7658	4.3197	3.7737
H13	2.1794	3.0016	3.4739	1.0923	2.7702	2.6047	3.7678	4.3269	3.7637	1.7662	3.1162	1.7658		3.7737	2.5749
H14	2.1750	2.9509	2.7534	3.4730	1.0905	3.2510	3.1017	2.5487	3.7603	3.7682	1.7725	4.3197	3.7737		1.7658
H15	2.1794	3.0016	3.4739	2.7702	1.0923	2.6047	3.7678	3.7637	4.3269	3.1162	1.7662	3.7737	2.5749	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.471	C1	C3	H7	109.675
C1	C3	H8	111.352	C1	C3	H9	111.352
C1	C4	H10	110.116	C1	C4	H12	111.101
C1	C4	H13	111.342	C1	C5	H11	110.116
C1	C5	H14	111.101	C1	C5	H15	111.342
S2	C1	C3	105.314	S2	C1	C4	109.997
S2	C1	C5	109.997	C3	C1	C4	110.353
C3	C1	C5	110.353	C4	C1	C5	110.697
H7	C3	H8	108.023	H7	C3	H9	108.023
H8	C3	H9	108.296	H10	C4	H12	108.434
H10	C4	H13	107.737	H11	C5	H14	108.434
H11	C5	H15	107.737	H12	C4	H13	107.992
H14	C5	H15	107.992

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

using model chemistry: B2PLYP=FULL/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

All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)