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	-556.682299
Energy at 298.15K	-556.693017
HF Energy	-556.682299
Nuclear repulsion energy	242.993250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3028	26.98
2	A'	3100	3008	34.86
3	A'	3091	3000	34.25
4	A'	3032	2942	29.92
5	A'	3022	2933	36.68
6	A'	2650	2571	6.11
7	A'	1494	1450	6.39
8	A'	1478	1434	9.28
9	A'	1466	1422	0.02
10	A'	1415	1373	0.92
11	A'	1386	1345	10.61
12	A'	1248	1212	1.09
13	A'	1181	1146	44.34
14	A'	1050	1019	1.08
15	A'	939	911	0.31
16	A'	856	831	2.28
17	A'	816	792	2.24
18	A'	576	559	6.53
19	A'	400	389	0.78
20	A'	366	355	0.54
21	A'	297	288	0.35
22	A'	282	274	0.53
23	A"	3118	3026	25.70
24	A"	3112	3020	6.44
25	A"	3087	2995	1.69
26	A"	3017	2928	17.80
27	A"	1479	1435	8.03
28	A"	1462	1419	0.07
29	A"	1453	1410	0.01
30	A"	1386	1345	11.57
31	A"	1236	1200	3.22
32	A"	1039	1008	0.13
33	A"	961	933	0.01
34	A"	930	903	0.04
35	A"	404	392	0.25
36	A"	300	291	0.96
37	A"	276	268	0.08
38	A"	238	231	4.18
39	A"	192	186	9.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.361	-0.009	0.000
S2	-1.517	0.093	0.000
C3	0.840	1.450	0.000
C4	0.840	-0.735	1.263
C5	0.840	-0.735	-1.263
H6	-1.753	-1.244	0.000
H7	1.940	1.475	0.000
H8	0.488	1.987	-0.891
H9	0.488	1.987	0.891
H10	1.941	-0.760	1.285
H11	1.941	-0.760	-1.285
H12	0.487	-0.228	2.169
H13	0.480	-1.772	1.287
H14	0.487	-0.228	-2.169
H15	0.480	-1.772	-1.287

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8800	1.5355	1.5336	1.5336	2.4484	2.1666	2.1887	2.1887	2.1711	2.1711	2.1842	2.1864	2.1842	2.1864
S2	1.8800		2.7199	2.7990	2.7990	1.3573	3.7225	2.8980	2.8980	3.7861	3.7861	2.9704	3.0196	2.9704	3.0196
C3	1.5355	2.7199		2.5233	2.5233	3.7395	1.0997	1.0981	1.0981	2.7833	2.7833	2.7654	3.4882	2.7654	3.4882
C4	1.5336	2.7990	2.5233		2.5258	2.9293	2.7721	3.4882	2.7690	1.1014	2.7756	1.0970	1.0984	3.4875	2.7768
C5	1.5336	2.7990	2.5233	2.5258		2.9293	2.7721	2.7690	3.4882	2.7756	1.1014	3.4875	2.7768	1.0970	1.0984
H6	2.4484	1.3573	3.7395	2.9293	2.9293		4.5858	4.0314	4.0314	3.9413	3.9413	3.2797	2.6309	3.2797	2.6309
H7	2.1666	3.7225	1.0997	2.7721	2.7721	4.5858		1.7788	1.7788	2.5777	2.5777	3.1172	3.7854	3.1172	3.7854
H8	2.1887	2.8980	1.0981	3.4882	2.7690	4.0314	1.7788		1.7816	3.7934	3.1323	3.7775	4.3440	2.5573	3.7792
H9	2.1887	2.8980	1.0981	2.7690	3.4882	4.0314	1.7788	1.7816		3.1323	3.7934	2.5573	3.7792	3.7775	4.3440
H10	2.1711	3.7861	2.7833	1.1014	2.7756	3.9413	2.5777	3.7934	3.1323		2.5698	1.7834	1.7777	3.7856	3.1269
H11	2.1711	3.7861	2.7833	2.7756	1.1014	3.9413	2.5777	3.1323	3.7934	2.5698		3.7856	3.1269	1.7834	1.7777
H12	2.1842	2.9704	2.7654	1.0970	3.4875	3.2797	3.1172	3.7775	2.5573	1.7834	3.7856		1.7779	4.3389	3.7859
H13	2.1864	3.0196	3.4882	1.0984	2.7768	2.6309	3.7854	4.3440	3.7792	1.7777	3.1269	1.7779		3.7859	2.5750
H14	2.1842	2.9704	2.7654	3.4875	1.0970	3.2797	3.1172	2.5573	3.7775	3.7856	1.7834	4.3389	3.7859		1.7779
H15	2.1864	3.0196	3.4882	2.7768	1.0984	2.6309	3.7854	3.7792	4.3440	3.1269	1.7777	3.7859	2.5750	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.954	C1	C3	H7	109.492
C1	C3	H8	111.340	C1	C3	H9	111.340
C1	C4	H10	109.878	C1	C4	H12	111.173
C1	C4	H13	111.264	C1	C5	H11	109.878
C1	C5	H14	111.173	C1	C5	H15	111.264
S2	C1	C3	105.120	S2	C1	C4	109.744
S2	C1	C5	109.744	C3	C1	C4	110.604
C3	C1	C5	110.604	C4	C1	C5	110.869
H7	C3	H8	108.062	H7	C3	H9	108.062
H8	C3	H9	108.430	H10	C4	H12	108.436
H10	C4	H13	107.821	H11	C5	H14	108.436
H11	C5	H15	107.821	H12	C4	H13	108.158
H14	C5	H15	108.158

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

using model chemistry: B3LYPultrafine/aug-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	-1.920
2	S	0.082
3	C	1.329
4	C	1.437
5	C	1.437
6	H	-0.001
7	H	-0.239
8	H	-0.277
9	H	-0.277
10	H	-0.212
11	H	-0.212
12	H	-0.250
13	H	-0.323
14	H	-0.250
15	H	-0.323

	x	y	z	Total
	1.634	-0.685	0.000	1.771
CHELPG
AIM
ESP

	x	y	z
x	12.268	0.091	0.000
y	0.091	10.659	0.000
z	0.000	0.000	10.633

<r²>	167.466
(<r²>)^1/2	12.941

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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