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	-517.283585
Energy at 298.15K	-517.292047
Nuclear repulsion energy	166.593667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3030	40.27
2	A'	3125	3004	82.37
3	A'	3093	2973	3.04
4	A'	3035	2918	40.56
5	A'	2484	2388	33.14
6	A'	1525	1466	11.54
7	A'	1516	1458	20.10
8	A'	1444	1388	9.79
9	A'	1307	1257	13.23
10	A'	1201	1155	8.28
11	A'	1122	1079	37.59
12	A'	900	865	4.15
13	A'	844	811	9.32
14	A'	568	546	11.01
15	A'	404	388	0.29
16	A'	331	318	0.67
17	A'	259	249	0.03
18	A"	3146	3025	26.71
19	A"	3112	2991	0.54
20	A"	3030	2913	21.08
21	A"	1511	1452	4.58
22	A"	1505	1446	2.73
23	A"	1428	1372	17.92
24	A"	1345	1293	1.02
25	A"	1156	1112	4.39
26	A"	972	935	0.16
27	A"	950	913	3.98
28	A"	317	304	3.18
29	A"	230	221	3.54
30	A"	208	199	18.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.602	0.000
S2	-0.981	-1.046	0.000
H3	-0.810	1.341	0.000
H4	0.121	-1.871	0.000
C5	0.838	0.746	1.282
C6	0.838	0.746	-1.282
H7	1.624	-0.020	1.324
H8	1.624	-0.020	-1.324
H9	1.326	1.731	1.306
H10	0.214	0.645	2.177
H11	0.214	0.645	-2.177
H12	1.326	1.731	-1.306

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.9175	1.0964	2.4755	1.5378	1.5378	2.1859	2.1859	2.1770	2.1875	2.1875	2.1770
S2	1.9175		2.3930	1.3764	2.8564	2.8564	3.0973	3.0973	3.8390	3.0044	3.0044	3.8390
H3	1.0964	2.3930		3.3439	2.1703	2.1703	3.0870	3.0870	2.5335	2.5038	2.5038	2.5335
H4	2.4755	1.3764	3.3439		3.0003	3.0003	2.7276	2.7276	4.0162	3.3284	3.3284	4.0162
C5	1.5378	2.8564	2.1703	3.0003		2.5631	1.0984	2.8276	1.0998	1.0954	3.5153	2.8117
C6	1.5378	2.8564	2.1703	3.0003	2.5631		2.8276	1.0984	2.8117	3.5153	1.0954	1.0998
H7	2.1859	3.0973	3.0870	2.7276	1.0984	2.8276		2.6488	1.7760	1.7768	3.8324	3.1740
H8	2.1859	3.0973	3.0870	2.7276	2.8276	1.0984	2.6488		3.1740	3.8324	1.7768	1.7760
H9	2.1770	3.8390	2.5335	4.0162	1.0998	2.8117	1.7760	3.1740		1.7808	3.8136	2.6125
H10	2.1875	3.0044	2.5038	3.3284	1.0954	3.5153	1.7768	3.8324	1.7808		4.3531	3.8136
H11	2.1875	3.0044	2.5038	3.3284	3.5153	1.0954	3.8324	1.7768	3.8136	4.3531		1.7808
H12	2.1770	3.8390	2.5335	4.0162	2.8117	1.0998	3.1740	1.7760	2.6125	3.8136	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.054	C1	C5	H7	110.932
C1	C5	H9	110.146	C1	C5	H10	111.241
C1	C6	H8	110.932	C1	C6	H11	111.241
C1	C6	H12	110.146	S2	C1	H3	101.632
S2	C1	C5	111.045	S2	C1	C6	111.045
H3	C1	C5	109.822	H3	C1	C6	109.822
C5	C1	C6	112.896	H7	C5	H9	107.793
H7	C5	H10	108.181	H8	C6	H11	108.181
H8	C6	H12	107.793	H9	C5	H10	108.436
H11	C6	H12	108.436

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)

using model chemistry: B3LYP/SDD

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	-0.353
2	S	-0.029
3	H	0.240
4	H	0.069
5	C	-0.574
6	C	-0.574
7	H	0.194
8	H	0.194
9	H	0.193
10	H	0.223
11	H	0.223
12	H	0.193

	x	y	z	Total
	1.765	1.064	0.000	2.061
CHELPG
AIM
ESP

	x	y	z
x	7.075	0.966	0.000
y	0.966	7.989	0.000
z	0.000	0.000	6.003

<r²>	129.471
(<r²>)^1/2	11.379

All results from a given calculation for CH3CHSHCH3 (2-Propanethiol)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)