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	-556.032194
Energy at 298.15K	-556.043092
HF Energy	-554.893364
Nuclear repulsion energy	246.708472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	2993	18.68
2	A'	3161	2980	20.68
3	A'	3152	2971	30.78
4	A'	3069	2894	17.92
5	A'	3063	2888	27.59
6	A'	2747	2589	1.75
7	A'	1531	1444	8.96
8	A'	1517	1430	12.15
9	A'	1503	1417	0.14
10	A'	1430	1348	1.08
11	A'	1401	1321	11.17
12	A'	1273	1200	0.09
13	A'	1212	1143	33.23
14	A'	1067	1006	1.66
15	A'	963	908	0.39
16	A'	890	839	3.07
17	A'	855	806	0.92
18	A'	616	581	2.55
19	A'	392	370	0.85
20	A'	370	348	0.05
21	A'	310	292	0.11
22	A'	290	274	0.66
23	A"	3173	2992	14.17
24	A"	3168	2987	6.09
25	A"	3148	2968	0.40
26	A"	3060	2885	16.04
27	A"	1519	1432	10.61
28	A"	1499	1413	0.07
29	A"	1493	1407	0.00
30	A"	1402	1322	12.87
31	A"	1261	1189	1.31
32	A"	1058	997	0.34
33	A"	970	914	0.01
34	A"	954	900	0.13
35	A"	399	376	0.33
36	A"	311	293	1.92
37	A"	293	276	0.00
38	A"	261	246	4.58
39	A"	213	201	8.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.338	-0.010	0.000
S2	-1.484	0.094	0.000
C3	0.824	1.432	0.000
C4	0.824	-0.727	1.249
C5	0.824	-0.727	-1.249
H6	-1.706	-1.223	0.000
H7	1.914	1.446	0.000
H8	0.476	1.964	-0.884
H9	0.476	1.964	0.884
H10	1.915	-0.752	1.261
H11	1.915	-0.752	-1.261
H12	0.477	-0.222	2.147
H13	0.463	-1.754	1.275
H14	0.477	-0.222	-2.147
H15	0.463	-1.754	-1.275

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8247	1.5220	1.5201	1.5201	2.3775	2.1457	2.1670	2.1670	2.1511	2.1511	2.1619	2.1641	2.1619	2.1641
S2	1.8247		2.6680	2.7496	2.7496	1.3359	3.6569	2.8490	2.8490	3.7225	3.7225	2.9249	2.9718	2.9249	2.9718
C3	1.5220	2.6680		2.4948	2.4948	3.6684	1.0897	1.0887	1.0887	2.7477	2.7477	2.7324	3.4511	2.7324	3.4511
C4	1.5201	2.7496	2.4948		2.4976	2.8653	2.7334	3.4514	2.7382	1.0913	2.7366	1.0875	1.0889	3.4507	2.7482
C5	1.5201	2.7496	2.4948	2.4976		2.8653	2.7334	2.7382	3.4514	2.7366	1.0913	3.4507	2.7482	1.0875	1.0889
H6	2.3775	1.3359	3.6684	2.8653	2.8653		4.4982	3.9624	3.9624	3.8637	3.8637	3.2221	2.5718	3.2221	2.5718
H7	2.1457	3.6569	1.0897	2.7334	2.7334	4.4982		1.7657	1.7657	2.5339	2.5339	3.0750	3.7381	3.0750	3.7381
H8	2.1670	2.8490	1.0887	3.4514	2.7382	3.9624	1.7657		1.7676	3.7478	3.0966	3.7367	4.2993	2.5244	3.7388
H9	2.1670	2.8490	1.0887	2.7382	3.4514	3.9624	1.7657	1.7676		3.0966	3.7478	2.5244	3.7388	3.7367	4.2993
H10	2.1511	3.7225	2.7477	1.0913	2.7366	3.8637	2.5339	3.7478	3.0966		2.5216	1.7702	1.7645	3.7365	3.0889
H11	2.1511	3.7225	2.7477	2.7366	1.0913	3.8637	2.5339	3.0966	3.7478	2.5216		3.7365	3.0889	1.7702	1.7645
H12	2.1619	2.9249	2.7324	1.0875	3.4507	3.2221	3.0750	3.7367	2.5244	1.7702	3.7365		1.7637	4.2940	3.7492
H13	2.1641	2.9718	3.4511	1.0889	2.7482	2.5718	3.7381	4.2993	3.7388	1.7645	3.0889	1.7637		3.7492	2.5491
H14	2.1619	2.9249	2.7324	3.4507	1.0875	3.2221	3.0750	2.5244	3.7367	3.7365	1.7702	4.2940	3.7492		1.7637
H15	2.1641	2.9718	3.4511	2.7482	1.0889	2.5718	3.7381	3.7388	4.2993	3.0889	1.7645	3.7492	2.5491	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.337	C1	C3	H7	109.364
C1	C3	H8	111.123	C1	C3	H9	111.123
C1	C4	H10	109.835	C1	C4	H12	110.920
C1	C4	H13	111.011	C1	C5	H11	109.835
C1	C5	H14	110.920	C1	C5	H15	111.011
S2	C1	C3	105.368	S2	C1	C4	110.254
S2	C1	C5	110.254	C3	C1	C4	110.186
C3	C1	C5	110.186	C4	C1	C5	110.479
H7	C3	H8	108.297	H7	C3	H9	108.297
H8	C3	H9	108.550	H10	C4	H12	108.672
H10	C4	H13	108.063	H11	C5	H14	108.672
H11	C5	H15	108.063	H12	C4	H13	108.256
H14	C5	H15	108.256

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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: MP2=FULL/6-311+G(3df,2p)

States and conformations

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