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	-37.708222
Energy at 298.15K	-37.719061
Nuclear repulsion energy	104.519933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3328	2989	33.18
2	A	3321	2982	37.41
3	A	3303	2966	100.79
4	A	3297	2961	40.72
5	A	3286	2951	87.12
6	A	3276	2942	27.21
7	A	3251	2919	17.21
8	A	3234	2904	52.25
9	A	3219	2890	64.39
10	A	3213	2885	40.89
11	A	1636	1469	6.74
12	A	1627	1461	3.23
13	A	1619	1454	7.21
14	A	1617	1452	1.24
15	A	1612	1447	2.68
16	A	1601	1438	7.25
17	A	1554	1396	1.82
18	A	1545	1387	1.21
19	A	1499	1346	9.00
20	A	1459	1311	1.70
21	A	1406	1263	46.74
22	A	1283	1152	9.31
23	A	1223	1098	1.82
24	A	1171	1051	3.18
25	A	1063	955	6.21
26	A	1055	947	2.07
27	A	1036	930	0.21
28	A	1004	901	0.57
29	A	961	863	1.48
30	A	796	714	2.67
31	A	701	630	3.87
32	A	447	402	0.94
33	A	366	328	0.64
34	A	352	316	0.33
35	A	272	244	0.04
36	A	246	221	0.02
37	A	218	196	0.53
38	A	175	157	0.58
39	A	69	62	2.37

Atom	x (Å)	y (Å)	z (Å)
C1	2.273	-0.004	0.172
S2	0.824	-0.873	-0.508
C3	-0.564	-0.002	0.321
C4	-0.740	1.446	-0.172
C5	-1.839	-0.830	0.076
H6	3.153	-0.541	-0.178
H7	2.331	1.025	-0.177
H8	2.262	-0.023	1.261
H9	-0.348	0.003	1.389
H10	0.153	2.047	0.001
H11	-1.736	-1.841	0.471
H12	-0.962	1.464	-1.240
H13	-1.569	1.921	0.360
H14	-2.691	-0.354	0.566
H15	-2.060	-0.900	-0.991

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8211	2.8408	3.3619	4.1960	1.0884	1.0881	1.0894	2.8898	2.9549	4.4205	3.8229	4.3017	4.9922	4.5751
S2	1.8211		1.8361	2.8173	2.7274	2.3752	2.4457	2.4325	2.3957	3.0389	2.9074	3.0310	3.7801	3.7123	2.9246
C3	2.8408	1.8361		1.5397	1.5405	3.7884	3.1117	2.9778	1.0900	2.1941	2.1860	2.1782	2.1708	2.1702	2.1827
C4	3.3619	2.8173	1.5397		2.5397	4.3710	3.1004	3.6366	2.1619	1.0905	3.4939	1.0909	1.0936	2.7545	2.8129
C5	4.1960	2.7274	1.5405	2.5397		5.0072	4.5717	4.3444	2.1548	3.5004	1.0899	2.7868	2.7795	1.0921	1.0916
H6	1.0884	2.3752	3.7884	4.3710	5.0072		1.7684	1.7702	3.8738	3.9661	5.1007	4.6988	5.3524	5.8942	5.2881
H7	1.0881	2.4457	3.1117	3.1004	4.5717	1.7684		1.7812	3.2672	2.4128	5.0178	3.4880	4.0377	5.2608	4.8630
H8	1.0894	2.4325	2.9778	3.6366	4.3444	1.7702	1.7812		2.6126	3.2126	4.4622	4.3427	4.3894	5.0122	4.9513
H9	2.8898	2.3957	1.0900	2.1619	2.1548	3.8738	3.2672	2.6126		2.5210	2.4839	3.0700	2.4961	2.5091	3.0675
H10	2.9549	3.0389	2.1941	1.0905	3.5004	3.9661	2.4128	3.2126	2.5210		4.3479	1.7671	1.7633	3.7642	3.8160
H11	4.4205	2.9074	2.1860	3.4939	1.0899	5.1007	5.0178	4.4622	2.4839	4.3479		3.8013	3.7675	1.7698	1.7686
H12	3.8229	3.0310	2.1782	1.0909	2.7868	4.6988	3.4880	4.3427	3.0700	1.7671	3.8013		1.7718	3.0913	2.6181
H13	4.3017	3.7801	2.1708	1.0936	2.7795	5.3524	4.0377	4.3894	2.4961	1.7633	3.7675	1.7718		2.5450	3.1661
H14	4.9922	3.7123	2.1702	2.7545	1.0921	5.8942	5.2608	5.0122	2.5091	3.7642	1.7698	3.0913	2.5450		1.7663
H15	4.5751	2.9246	2.1827	2.8129	1.0916	5.2881	4.8630	4.9513	3.0675	3.8160	1.7686	2.6181	3.1661	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.929	S2	C1	H6	106.716
S2	C1	H7	111.943	S2	C1	H8	110.874
S2	C3	C4	112.850	S2	C3	C5	107.428
S2	C3	H9	107.146	C3	C4	H10	111.933
C3	C4	H12	110.627	C3	C4	H13	109.887
C3	C5	H11	111.256	C3	C5	H14	109.876
C3	C5	H15	110.894	C4	C3	C5	111.076
C4	C3	H9	109.398	C5	C3	H9	108.789
H6	C1	H7	108.677	H6	C1	H8	108.743
H7	C1	H8	109.770	H10	C4	H12	108.205
H10	C4	H13	107.670	H11	C5	H14	108.412
H11	C5	H15	108.334	H12	C4	H13	108.403
H14	C5	H15	107.969

All results from a given calculation for CH₃C(SCH₃)HCH₃ (Propane, 2-(methylthio)-)

using model chemistry: HF/CEP-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	-0.364
2	S	-0.139
3	C	-0.106
4	C	-0.321
5	C	-0.334
6	H	0.163
7	H	0.133
8	H	0.133
9	H	0.112
10	H	0.129
11	H	0.145
12	H	0.120
13	H	0.102
14	H	0.118
15	H	0.109

	x	y	z	Total
	-0.137	1.443	1.252	1.915
CHELPG
AIM
ESP

	x	y	z
x	10.373	-0.060	-0.155
y	-0.060	8.033	0.630
z	-0.155	0.630	6.995

<r²>	145.558
(<r²>)^1/2	12.065

All results from a given calculation for CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for CH₃C(SCH₃)HCH₃ (Propane, 2-(methylthio)-)