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	-556.334404
Energy at 298.15K	-556.345192
HF Energy	-556.334404
Nuclear repulsion energy	244.772683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3013	23.47
2	A'	3140	2998	24.02
3	A'	3128	2987	43.84
4	A'	3059	2921	24.10
5	A'	3050	2912	38.68
6	A'	2724	2601	11.20
7	A'	1516	1447	11.30
8	A'	1501	1434	12.27
9	A'	1485	1418	0.55
10	A'	1432	1367	2.06
11	A'	1402	1339	15.30
12	A'	1268	1210	0.47
13	A'	1202	1148	44.60
14	A'	1061	1013	2.14
15	A'	951	908	0.58
16	A'	888	848	4.85
17	A'	842	804	1.60
18	A'	601	574	5.47
19	A'	394	376	1.42
20	A'	370	353	0.22
21	A'	299	285	0.33
22	A'	284	271	0.79
23	A"	3154	3012	21.70
24	A"	3150	3007	6.58
25	A"	3124	2982	0.45
26	A"	3046	2908	22.27
27	A"	1504	1436	10.93
28	A"	1481	1414	0.19
29	A"	1474	1407	0.00
30	A"	1402	1339	16.87
31	A"	1255	1198	2.87
32	A"	1051	1003	0.22
33	A"	966	923	0.02
34	A"	944	901	0.21
35	A"	401	383	0.55
36	A"	303	290	2.52
37	A"	284	272	0.00
38	A"	251	239	6.67
39	A"	210	200	11.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	-0.010	0.000
S2	-1.500	0.094	0.000
C3	0.832	1.440	0.000
C4	0.832	-0.732	1.256
C5	0.832	-0.732	-1.256
H6	-1.731	-1.232	0.000
H7	1.928	1.461	0.000
H8	0.482	1.977	-0.888
H9	0.482	1.977	0.888
H10	1.929	-0.754	1.276
H11	1.929	-0.754	-1.276
H12	0.479	-0.228	2.160
H13	0.477	-1.767	1.282
H14	0.479	-0.228	-2.160
H15	0.477	-1.767	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8509	1.5290	1.5273	1.5273	2.4116	2.1583	2.1803	2.1803	2.1634	2.1634	2.1752	2.1792	2.1752	2.1792
S2	1.8509		2.6924	2.7743	2.7743	1.3467	3.6898	2.8742	2.8742	3.7555	3.7555	2.9473	3.0029	2.9473	3.0029
C3	1.5290	2.6924		2.5091	2.5091	3.7029	1.0959	1.0946	1.0946	2.7651	2.7651	2.7523	3.4727	2.7523	3.4727
C4	1.5273	2.7743	2.5091		2.5122	2.8976	2.7541	3.4719	2.7556	1.0974	2.7596	1.0935	1.0952	3.4713	2.7645
C5	1.5273	2.7743	2.5091	2.5122		2.8976	2.7541	2.7556	3.4719	2.7596	1.0974	3.4713	2.7645	1.0935	1.0952
H6	2.4116	1.3467	3.7029	2.8976	2.8976		4.5429	3.9982	3.9982	3.9052	3.9052	3.2494	2.6084	3.2494	2.6084
H7	2.1583	3.6898	1.0959	2.7541	2.7541	4.5429		1.7729	1.7729	2.5559	2.5559	3.1012	3.7643	3.1012	3.7643
H8	2.1803	2.8742	1.0946	3.4719	2.7556	3.9982	1.7729		1.7756	3.7724	3.1144	3.7619	4.3276	2.5457	3.7648
H9	2.1803	2.8742	1.0946	2.7556	3.4719	3.9982	1.7729	1.7756		3.1144	3.7724	2.5457	3.7648	3.7619	4.3276
H10	2.1634	3.7555	2.7651	1.0974	2.7596	3.9052	2.5559	3.7724	3.1144		2.5520	1.7779	1.7708	3.7665	3.1114
H11	2.1634	3.7555	2.7651	2.7596	1.0974	3.9052	2.5559	3.1144	3.7724	2.5520		3.7665	3.1114	1.7779	1.7708
H12	2.1752	2.9473	2.7523	1.0935	3.4713	3.2494	3.1012	3.7619	2.5457	1.7779	3.7665		1.7720	4.3206	3.7711
H13	2.1792	3.0029	3.4727	1.0952	2.7645	2.6084	3.7643	4.3276	3.7648	1.7708	3.1114	1.7720		3.7711	2.5648
H14	2.1752	2.9473	2.7523	3.4713	1.0935	3.2494	3.1012	2.5457	3.7619	3.7665	1.7779	4.3206	3.7711		1.7720
H15	2.1792	3.0029	3.4727	2.7645	1.0952	2.6084	3.7643	3.7648	4.3276	3.1114	1.7708	3.7711	2.5648	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.644	C1	C3	H7	109.519
C1	C3	H8	111.334	C1	C3	H9	111.334
C1	C4	H10	109.945	C1	C4	H12	111.112
C1	C4	H13	111.335	C1	C5	H11	109.945
C1	C5	H14	111.112	C1	C5	H15	111.335
S2	C1	C3	105.219	S2	C1	C4	110.054
S2	C1	C5	110.054	C3	C1	C4	110.362
C3	C1	C5	110.362	C4	C1	C5	110.660
H7	C3	H8	108.069	H7	C3	H9	108.069
H8	C3	H9	108.402	H10	C4	H12	108.482
H10	C4	H13	107.731	H11	C5	H14	108.482
H11	C5	H15	107.731	H12	C4	H13	108.123
H14	C5	H15	108.123

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

using model chemistry: HSEh1PBE/6-31+G**

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

Number	Element	Mulliken
1	C	0.161
2	S	-0.059
3	C	-0.548
4	C	-0.595
5	C	-0.595
6	H	0.060
7	H	0.174
8	H	0.182
9	H	0.182
10	H	0.166
11	H	0.166
12	H	0.184
13	H	0.168
14	H	0.184
15	H	0.168

	x	y	z	Total
	1.663	-0.830	0.000	1.858
CHELPG
AIM
ESP

	x	y	z
x	11.159	0.088	0.000
y	0.088	9.681	0.000
z	0.000	0.000	9.660

<r²>	165.059
(<r²>)^1/2	12.848

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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