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	-555.736673
Energy at 298.15K	-555.747467
HF Energy	-554.882940
Nuclear repulsion energy	244.356673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3129	3011
2	A'	3113	2997
3	A'	3104	2987
4	A'	3038	2924
5	A'	3030	2916
6	A'	2696	2595
7	A'	1524	1466
8	A'	1515	1458
9	A'	1495	1439
10	A'	1455	1400
11	A'	1423	1369
12	A'	1280	1232
13	A'	1224	1178
14	A'	1077	1037
15	A'	963	927
16	A'	889	856
17	A'	845	813
18	A'	601	578
19	A'	396	381
20	A'	370	356
21	A'	307	296
22	A'	291	280
23	A"	3127	3010
24	A"	3122	3004
25	A"	3099	2982
26	A"	3026	2913
27	A"	1515	1458
28	A"	1491	1435
29	A"	1486	1430
30	A"	1423	1369
31	A"	1266	1219
32	A"	1067	1027
33	A"	984	947
34	A"	953	917
35	A"	402	387
36	A"	307	295
37	A"	288	277
38	A"	240	231
39	A"	170	163

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	-0.006	0.000
S2	-1.508	0.087	0.000
C3	0.837	1.446	0.000
C4	0.837	-0.729	1.257
C5	0.837	-0.729	-1.257
H6	-1.713	-1.244	0.000
H7	1.932	1.459	0.000
H8	0.486	1.980	-0.888
H9	0.486	1.980	0.888
H10	1.933	-0.752	1.268
H11	1.933	-0.752	-1.268
H12	0.486	-0.221	2.159
H13	0.474	-1.761	1.282
H14	0.486	-0.221	-2.159
H15	0.474	-1.761	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8583	1.5314	1.5299	1.5299	2.4043	2.1567	2.1795	2.1795	2.1626	2.1626	2.1743	2.1778	2.1743	2.1778
S2	1.8583		2.7096	2.7822	2.7822	1.3466	3.7029	2.8889	2.8889	3.7619	3.7619	2.9552	2.9984	2.9552	2.9984
C3	1.5314	2.7096		2.5115	2.5115	3.7058	1.0954	1.0940	1.0940	2.7640	2.7640	2.7504	3.4729	2.7504	3.4729
C4	1.5299	2.7822	2.5115		2.5132	2.8884	2.7500	3.4727	2.7562	1.0969	2.7527	1.0930	1.0946	3.4710	2.7646
C5	1.5299	2.7822	2.5115	2.5132		2.8884	2.7500	2.7562	3.4727	2.7527	1.0969	3.4710	2.7646	1.0930	1.0946
H6	2.4043	1.3466	3.7058	2.8884	2.8884		4.5371	4.0019	4.0019	3.8913	3.8913	3.2470	2.5876	3.2470	2.5876
H7	2.1567	3.7029	1.0954	2.7500	2.7500	4.5371		1.7753	1.7753	2.5481	2.5481	3.0942	3.7596	3.0942	3.7596
H8	2.1795	2.8889	1.0940	3.4727	2.7562	4.0019	1.7753		1.7758	3.7691	3.1148	3.7592	4.3253	2.5423	3.7622
H9	2.1795	2.8889	1.0940	2.7562	3.4727	4.0019	1.7753	1.7758		3.1148	3.7691	2.5423	3.7622	3.7592	4.3253
H10	2.1626	3.7619	2.7640	1.0969	2.7527	3.8913	2.5481	3.7691	3.1148		2.5362	1.7801	1.7741	3.7577	3.1066
H11	2.1626	3.7619	2.7640	2.7527	1.0969	3.8913	2.5481	3.1148	3.7691	2.5362		3.7577	3.1066	1.7801	1.7741
H12	2.1743	2.9552	2.7504	1.0930	3.4710	3.2470	3.0942	3.7592	2.5423	1.7801	3.7577		1.7721	4.3184	3.7702
H13	2.1778	2.9984	3.4729	1.0946	2.7646	2.5876	3.7596	4.3253	3.7622	1.7741	3.1066	1.7721		3.7702	2.5644
H14	2.1743	2.9552	2.7504	3.4710	1.0930	3.2470	3.0942	2.5423	3.7592	3.7577	1.7801	4.3184	3.7702		1.7721
H15	2.1778	2.9984	3.4729	2.7646	1.0946	2.5876	3.7596	3.7622	4.3253	3.1066	1.7741	3.7702	2.5644	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.893	C1	C3	H7	109.254
C1	C3	H8	111.138	C1	C3	H9	111.138
C1	C4	H10	109.730	C1	C4	H12	110.894
C1	C4	H13	111.072	C1	C5	H11	109.730
C1	C5	H14	110.894	C1	C5	H15	111.072
S2	C1	C3	105.735	S2	C1	C4	110.023
S2	C1	C5	110.023	C3	C1	C4	110.255
C3	C1	C5	110.255	C4	C1	C5	110.450
H7	C3	H8	108.362	H7	C3	H9	108.362
H8	C3	H9	108.504	H10	C4	H12	108.752
H10	C4	H13	108.100	H11	C5	H14	108.752
H11	C5	H15	108.100	H12	C4	H13	108.212
H14	C5	H15	108.212

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

using model chemistry: CCSD(T)/TZVP

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: CCSD(T)/TZVP

States and conformations

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