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	-556.285882
Energy at 298.15K	-556.296701
HF Energy	-556.285882
Nuclear repulsion energy	244.882068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3017	22.46
2	A'	3150	3002	22.47
3	A'	3138	2991	40.74
4	A'	3072	2928	19.25
5	A'	3063	2919	31.72
6	A'	2726	2598	21.59
7	A'	1540	1467	8.75
8	A'	1526	1454	9.80
9	A'	1510	1439	0.63
10	A'	1452	1384	1.57
11	A'	1423	1357	13.12
12	A'	1282	1222	0.43
13	A'	1216	1159	46.11
14	A'	1072	1022	2.45
15	A'	959	914	0.95
16	A'	895	853	5.17
17	A'	848	809	1.34
18	A'	604	575	5.24
19	A'	390	371	1.13
20	A'	368	350	0.38
21	A'	298	284	0.26
22	A'	282	269	0.89
23	A"	3165	3016	21.59
24	A"	3160	3012	5.66
25	A"	3133	2986	0.64
26	A"	3059	2915	16.74
27	A"	1528	1457	8.29
28	A"	1507	1436	0.54
29	A"	1499	1429	0.01
30	A"	1424	1357	12.02
31	A"	1268	1209	4.02
32	A"	1062	1012	0.14
33	A"	976	930	0.02
34	A"	952	907	0.62
35	A"	398	380	0.59
36	A"	304	290	4.82
37	A"	284	271	0.00
38	A"	262	249	10.24
39	A"	219	209	8.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	-0.010	0.000
S2	-1.498	0.095	0.000
C3	0.831	1.440	0.000
C4	0.831	-0.731	1.256
C5	0.831	-0.731	-1.256
H6	-1.729	-1.233	0.000
H7	1.927	1.461	0.000
H8	0.481	1.976	-0.888
H9	0.481	1.976	0.888
H10	1.929	-0.755	1.276
H11	1.929	-0.755	-1.276
H12	0.478	-0.226	2.160
H13	0.475	-1.767	1.283
H14	0.478	-0.226	-2.160
H15	0.475	-1.767	-1.283

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8484	1.5285	1.5268	1.5268	2.4095	2.1586	2.1801	2.1801	2.1639	2.1639	2.1750	2.1790	2.1750	2.1790
S2	1.8484		2.6896	2.7719	2.7719	1.3477	3.6877	2.8715	2.8715	3.7538	3.7538	2.9455	3.0004	2.9455	3.0004
C3	1.5285	2.6896		2.5081	2.5081	3.7009	1.0965	1.0952	1.0952	2.7657	2.7657	2.7506	3.4722	2.7506	3.4722
C4	1.5268	2.7719	2.5081		2.5121	2.8951	2.7538	3.4713	2.7544	1.0980	2.7600	1.0941	1.0959	3.4714	2.7651
C5	1.5268	2.7719	2.5081	2.5121		2.8951	2.7538	2.7544	3.4713	2.7600	1.0980	3.4714	2.7651	1.0941	1.0959
H6	2.4095	1.3477	3.7009	2.8951	2.8951		4.5412	3.9964	3.9964	3.9028	3.9028	3.2484	2.6048	3.2484	2.6048
H7	2.1586	3.6877	1.0965	2.7538	2.7538	4.5412		1.7739	1.7739	2.5567	2.5567	3.1002	3.7649	3.1002	3.7649
H8	2.1801	2.8715	1.0952	3.4713	2.7544	3.9964	1.7739		1.7767	3.7734	3.1150	3.7608	4.3273	2.5431	3.7639
H9	2.1801	2.8715	1.0952	2.7544	3.4713	3.9964	1.7739	1.7767		3.1150	3.7734	2.5431	3.7639	3.7608	4.3273
H10	2.1639	3.7538	2.7657	1.0980	2.7600	3.9028	2.5567	3.7734	3.1150		2.5524	1.7787	1.7716	3.7672	3.1123
H11	2.1639	3.7538	2.7657	2.7600	1.0980	3.9028	2.5567	3.1150	3.7734	2.5524		3.7672	3.1123	1.7787	1.7716
H12	2.1750	2.9455	2.7506	1.0941	3.4714	3.2484	3.1002	3.7608	2.5431	1.7787	3.7672		1.7735	4.3205	3.7721
H13	2.1790	3.0004	3.4722	1.0959	2.7651	2.6048	3.7649	4.3273	3.7639	1.7716	3.1123	1.7735		3.7721	2.5654
H14	2.1750	2.9455	2.7506	3.4714	1.0941	3.2484	3.1002	2.5431	3.7608	3.7672	1.7787	4.3205	3.7721		1.7735
H15	2.1790	3.0004	3.4722	2.7651	1.0959	2.6048	3.7649	3.7639	4.3273	3.1123	1.7716	3.7721	2.5654	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.602	C1	C3	H7	109.538
C1	C3	H8	111.311	C1	C3	H9	111.311
C1	C4	H10	109.988	C1	C4	H12	111.094
C1	C4	H13	111.306	C1	C5	H11	109.988
C1	C5	H14	111.094	C1	C5	H15	111.306
S2	C1	C3	105.192	S2	C1	C4	110.058
S2	C1	C5	110.058	C3	C1	C4	110.346
C3	C1	C5	110.346	C4	C1	C5	110.707
H7	C3	H8	108.076	H7	C3	H9	108.076
H8	C3	H9	108.417	H10	C4	H12	108.476
H10	C4	H13	107.710	H11	C5	H14	108.476
H11	C5	H15	107.710	H12	C4	H13	108.154
H14	C5	H15	108.154

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

using model chemistry: PBE1PBE/6-31G**

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	-0.145
2	S	-0.084
3	C	-0.516
4	C	-0.492
5	C	-0.492
6	H	0.102
7	H	0.179
8	H	0.190
9	H	0.190
10	H	0.172
11	H	0.172
12	H	0.191
13	H	0.171
14	H	0.191
15	H	0.171

	x	y	z	Total
	1.652	-0.875	0.000	1.870
CHELPG
AIM
ESP

	x	y	z
x	9.856	0.123	0.000
y	0.123	8.455	0.000
z	0.000	0.000	7.815

<r²>	164.409
(<r²>)^1/2	12.822

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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