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	-516.983191
Energy at 298.15K	-516.991652
Nuclear repulsion energy	168.211177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3053	16.55
2	A'	3039	3021	48.97
3	A'	2978	2961	6.04
4	A'	2962	2945	32.78
5	A'	2596	2581	7.75
6	A'	1425	1417	4.08
7	A'	1416	1408	12.91
8	A'	1346	1339	2.34
9	A'	1234	1227	15.69
10	A'	1141	1134	5.10
11	A'	1061	1055	20.61
12	A'	881	876	2.10
13	A'	830	825	6.63
14	A'	594	590	5.54
15	A'	398	396	0.24
16	A'	325	323	0.26
17	A'	265	263	0.04
18	A"	3069	3052	12.23
19	A"	3033	3015	0.01
20	A"	2958	2941	18.29
21	A"	1406	1398	2.64
22	A"	1401	1393	0.27
23	A"	1330	1323	6.92
24	A"	1277	1270	2.30
25	A"	1112	1105	2.01
26	A"	919	914	0.11
27	A"	896	890	1.29
28	A"	318	316	4.21
29	A"	242	241	0.79
30	A"	222	221	13.87

Atom	x (Å)	y (Å)	z (Å)
C1	-0.411	0.395	0.000
S2	0.054	-1.405	0.000
H3	-1.522	0.337	0.000
H4	1.408	-1.199	0.000
C5	0.054	1.103	1.274
C6	0.054	1.103	-1.274
H7	1.163	1.141	1.320
H8	1.163	1.141	-1.320
H9	-0.319	2.150	1.295
H10	-0.308	0.583	2.182
H11	-0.308	0.583	-2.182
H12	-0.319	2.150	-1.295

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8593	1.1122	2.4181	1.5300	1.5300	2.1861	2.1861	2.1827	2.1923	2.1923	2.1827
S2	1.8593		2.3495	1.3694	2.8132	2.8132	3.0756	3.0756	3.8017	2.9740	2.9740	3.8017
H3	1.1122	2.3495		3.3078	2.1664	2.1664	3.0982	3.0982	2.5316	2.5090	2.5090	2.5316
H4	2.4181	1.3694	3.3078		2.9583	2.9583	2.6979	2.6979	3.9833	3.2979	3.2979	3.9833
C5	1.5300	2.8132	2.1664	2.9583		2.5480	1.1106	2.8216	1.1114	1.1068	3.5133	2.7987
C6	1.5300	2.8132	2.1664	2.9583	2.5480		2.8216	1.1106	2.7987	3.5133	1.1068	1.1114
H7	2.1861	3.0756	3.0982	2.6979	1.1106	2.8216		2.6406	1.7923	1.7935	3.8391	3.1701
H8	2.1861	3.0756	3.0982	2.6979	2.8216	1.1106	2.6406		3.1701	3.8391	1.7935	1.7923
H9	2.1827	3.8017	2.5316	3.9833	1.1114	2.7987	1.7923	3.1701		1.8003	3.8131	2.5893
H10	2.1923	2.9740	2.5090	3.2979	1.1068	3.5133	1.7935	3.8391	1.8003		4.3635	3.8131
H11	2.1923	2.9740	2.5090	3.2979	3.5133	1.1068	3.8391	1.7935	3.8131	4.3635		1.8003
H12	2.1827	3.8017	2.5316	3.9833	2.7987	1.1114	3.1701	1.7923	2.5893	3.8131	1.8003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.802	C1	C5	H7	110.767
C1	C5	H9	110.447	C1	C5	H10	111.480
C1	C6	H8	110.767	C1	C6	H11	111.480
C1	C6	H12	110.447	S2	C1	H3	101.525
S2	C1	C5	111.834	S2	C1	C6	111.834
H3	C1	C5	109.131	H3	C1	C6	109.131
C5	C1	C6	112.746	H7	C5	H9	107.538
H7	C5	H10	107.967	H8	C6	H11	107.967
H8	C6	H12	107.538	H9	C5	H10	108.511
H11	C6	H12	108.511

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.251
2	S	-0.106
3	H	0.060
4	H	0.080
5	C	0.002
6	C	0.002
7	H	0.031
8	H	0.031
9	H	0.034
10	H	0.041
11	H	0.041
12	H	0.034

	x	y	z	Total
	0.331	1.576	0.000	1.611
CHELPG
AIM
ESP

	x	y	z
x	7.163	-0.390	0.000
y	-0.390	9.094	0.000
z	0.000	0.000	7.210

<r²>	127.026
(<r²>)^1/2	11.271

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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