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	-555.694420
Energy at 298.15K	-555.705316
HF Energy	-554.873553
Nuclear repulsion energy	244.766349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3008	28.07
2	A'	3137	2996	34.43
3	A'	3128	2987	37.88
4	A'	3059	2922	20.62
5	A'	3052	2915	29.68
6	A'	2757	2634	10.26
7	A'	1535	1466	6.71
8	A'	1526	1457	8.87
9	A'	1509	1441	0.23
10	A'	1461	1396	0.51
11	A'	1433	1369	8.34
12	A'	1295	1237	0.11
13	A'	1240	1185	32.44
14	A'	1085	1036	2.80
15	A'	972	929	0.51
16	A'	917	876	5.77
17	A'	864	825	0.92
18	A'	620	592	3.09
19	A'	401	383	1.24
20	A'	377	360	0.06
21	A'	310	296	0.14
22	A'	295	282	0.66
23	A"	3148	3007	26.44
24	A"	3143	3002	5.63
25	A"	3123	2983	0.72
26	A"	3049	2912	17.17
27	A"	1527	1459	6.55
28	A"	1504	1437	0.15
29	A"	1501	1434	0.13
30	A"	1434	1370	7.59
31	A"	1280	1222	1.84
32	A"	1071	1023	0.20
33	A"	986	942	0.01
34	A"	963	920	0.17
35	A"	408	389	0.43
36	A"	313	299	1.14
37	A"	291	278	0.00
38	A"	246	235	4.22
39	A"	183	175	11.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.340	-0.005	0.000
S2	-1.498	0.085	0.000
C3	0.832	1.449	0.000
C4	0.832	-0.728	1.259
C5	0.832	-0.728	-1.259
H6	-1.705	-1.238	0.000
H7	1.929	1.463	0.000
H8	0.481	1.984	-0.889
H9	0.481	1.984	0.889
H10	1.930	-0.751	1.272
H11	1.930	-0.751	-1.272
H12	0.481	-0.221	2.162
H13	0.470	-1.763	1.284
H14	0.481	-0.221	-2.162
H15	0.470	-1.763	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8406	1.5344	1.5328	1.5328	2.3885	2.1627	2.1826	2.1826	2.1680	2.1680	2.1776	2.1806	2.1776	2.1806
S2	1.8406		2.7001	2.7703	2.7703	1.3391	3.6935	2.8832	2.8832	3.7504	3.7504	2.9468	2.9889	2.9468	2.9889
C3	1.5344	2.7001		2.5149	2.5149	3.6955	1.0966	1.0955	1.0955	2.7678	2.7678	2.7545	3.4774	2.7545	3.4774
C4	1.5328	2.7703	2.5149		2.5171	2.8775	2.7550	3.4773	2.7595	1.0980	2.7582	1.0944	1.0960	3.4761	2.7683
C5	1.5328	2.7703	2.5149	2.5171		2.8775	2.7550	2.7595	3.4773	2.7582	1.0980	3.4761	2.7683	1.0944	1.0960
H6	2.3885	1.3391	3.6955	2.8775	2.8775		4.5277	3.9936	3.9936	3.8814	3.8814	3.2382	2.5793	3.2382	2.5793
H7	2.1627	3.6935	1.0966	2.7550	2.7550	4.5277		1.7769	1.7769	2.5534	2.5534	3.0998	3.7658	3.0998	3.7658
H8	2.1826	2.8832	1.0955	3.4773	2.7595	3.9936	1.7769		1.7786	3.7745	3.1181	3.7646	4.3308	2.5457	3.7669
H9	2.1826	2.8832	1.0955	2.7595	3.4773	3.9936	1.7769	1.7786		3.1181	3.7745	2.5457	3.7669	3.7646	4.3308
H10	2.1680	3.7504	2.7678	1.0980	2.7582	3.8814	2.5534	3.7745	3.1181		2.5435	1.7816	1.7761	3.7647	3.1120
H11	2.1680	3.7504	2.7678	2.7582	1.0980	3.8814	2.5534	3.1181	3.7745	2.5435		3.7647	3.1120	1.7816	1.7761
H12	2.1776	2.9468	2.7545	1.0944	3.4761	3.2382	3.0998	3.7646	2.5457	1.7816	3.7647		1.7744	4.3245	3.7751
H13	2.1806	2.9889	3.4774	1.0960	2.7683	2.5793	3.7658	4.3308	3.7669	1.7761	3.1120	1.7744		3.7751	2.5674
H14	2.1776	2.9468	2.7545	3.4761	1.0944	3.2382	3.0998	2.5457	3.7646	3.7647	1.7816	4.3245	3.7751		1.7744
H15	2.1806	2.9889	3.4774	2.7683	1.0960	2.5793	3.7658	3.7669	4.3308	3.1120	1.7761	3.7751	2.5674	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.100	C1	C3	H7	109.445
C1	C3	H8	111.077	C1	C3	H9	111.077
C1	C4	H10	109.887	C1	C4	H12	110.853
C1	C4	H13	111.003	C1	C5	H11	109.887
C1	C5	H14	110.853	C1	C5	H15	111.003
S2	C1	C3	105.909	S2	C1	C4	110.078
S2	C1	C5	110.078	C3	C1	C4	110.152
C3	C1	C5	110.152	C4	C1	C5	110.381
H7	C3	H8	108.312	H7	C3	H9	108.312
H8	C3	H9	108.532	H10	C4	H12	108.700
H10	C4	H13	108.106	H11	C5	H14	108.700
H11	C5	H15	108.106	H12	C4	H13	108.210
H14	C5	H15	108.210

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

using model chemistry: CCD/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: CCD/6-311G**

States and conformations

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