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	-556.742110
Energy at 298.15K	-556.752610
HF Energy	-556.742110
Nuclear repulsion energy	240.389828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3022	7.25
2	A	3107	3006	10.36
3	A	3101	3000	26.85
4	A	3099	2999	20.61
5	A	3084	2984	38.96
6	A	3077	2977	8.88
7	A	3035	2936	26.51
8	A	3027	2928	32.94
9	A	3023	2925	15.81
10	A	3019	2921	23.83
11	A	1509	1459	7.94
12	A	1499	1451	5.90
13	A	1489	1441	2.42
14	A	1488	1440	8.08
15	A	1481	1433	4.67
16	A	1468	1421	7.55
17	A	1420	1374	4.23
18	A	1402	1357	6.41
19	A	1353	1309	2.55
20	A	1347	1303	0.93
21	A	1273	1232	27.55
22	A	1183	1144	12.22
23	A	1128	1092	0.80
24	A	1075	1040	3.29
25	A	974	943	5.55
26	A	966	935	1.98
27	A	961	930	0.54
28	A	937	907	0.98
29	A	883	854	1.06
30	A	712	689	0.68
31	A	625	604	2.30
32	A	423	409	0.85
33	A	344	333	0.54
34	A	327	316	0.40
35	A	249	241	0.04
36	A	223	216	0.01
37	A	202	196	0.47
38	A	161	156	0.37
39	A	69	66	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	2.093	0.373	0.274
S2	0.763	-0.724	-0.299
C3	-0.726	0.124	0.367
C4	-0.955	1.501	-0.254
C5	-1.921	-0.803	0.142
H6	3.030	-0.101	-0.012
H7	2.045	1.355	-0.193
H8	2.073	0.477	1.358
H9	-0.564	0.236	1.441
H10	-0.108	2.167	-0.092
H11	-1.774	-1.767	0.629
H12	-1.117	1.415	-1.329
H13	-1.835	1.972	0.190
H14	-2.826	-0.347	0.546
H15	-2.081	-0.980	-0.923

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8171	2.8323	3.2929	4.1849	1.0881	1.0884	1.0896	2.9061	2.8632	4.4342	3.7368	4.2422	4.9791	4.5486
S2	1.8171		1.8386	2.8114	2.7205	2.3686	2.4447	2.4305	2.3897	3.0266	2.8955	3.0287	3.7760	3.7059	2.9229
C3	2.8323	1.8386		1.5278	1.5287	3.7822	3.0831	2.9910	1.0922	2.1833	2.1776	2.1670	2.1622	2.1591	2.1722
C4	3.2929	2.8114	1.5278		2.5298	4.3016	3.0034	3.5802	2.1514	1.0896	3.4828	1.0904	1.0928	2.7492	2.8056
C5	4.1849	2.7205	1.5287	2.5298		5.0026	4.5268	4.3672	2.1465	3.4877	1.0894	2.7803	2.7771	1.0911	1.0913
H6	1.0881	2.3686	3.7822	4.3016	5.0026		1.7675	1.7687	3.8918	3.8725	5.1250	4.6078	5.2922	5.8875	5.2655
H7	1.0884	2.4447	3.0831	3.0034	4.5268	1.7675		1.7824	3.2755	2.3025	5.0002	3.3602	3.9468	5.2118	4.7964
H8	1.0896	2.4305	2.9910	3.5802	4.3672	1.7687	1.7824		2.6502	3.1170	4.5136	4.2757	4.3444	5.0341	4.9587
H9	2.9061	2.3897	1.0922	2.1514	2.1465	3.8918	3.2755	2.6502		2.5079	2.4766	3.0613	2.4889	2.5011	3.0608
H10	2.8632	3.0266	2.1833	1.0896	3.4877	3.8725	2.3025	3.1170	2.5079		4.3326	1.7650	1.7610	3.7573	3.8064
H11	4.4342	2.8955	2.1776	3.4828	1.0894	5.1250	5.0002	4.5136	2.4766	4.3326		3.7932	3.7649	1.7684	1.7668
H12	3.7368	3.0287	2.1670	1.0904	2.7803	4.6078	3.3602	4.2757	3.0613	1.7650	3.7932		1.7703	3.0888	2.6134
H13	4.2422	3.7760	2.1622	1.0928	2.7771	5.2922	3.9468	4.3444	2.4889	1.7610	3.7649	1.7703		2.5472	3.1645
H14	4.9791	3.7059	2.1591	2.7492	1.0911	5.8875	5.2118	5.0341	2.5011	3.7573	1.7684	3.0888	2.5472		1.7641
H15	4.5486	2.9229	2.1722	2.8056	1.0913	5.2655	4.7964	4.9587	3.0608	3.8064	1.7668	2.6134	3.1645	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.560	S2	C1	H6	106.523
S2	C1	H7	112.130	S2	C1	H8	110.985
S2	C3	C4	112.935	S2	C3	C5	107.429
S2	C3	H9	106.447	C3	C4	H10	111.967
C3	C4	H12	110.606	C3	C4	H13	110.087
C3	C5	H11	111.449	C3	C5	H14	109.882
C3	C5	H15	110.905	C4	C3	C5	111.722
C4	C3	H9	109.274	C5	C3	H9	108.826
H6	C1	H7	108.600	H6	C1	H8	108.626
H7	C1	H8	109.840	H10	C4	H12	108.117
H10	C4	H13	107.584	H11	C5	H14	108.392
H11	C5	H15	108.228	H12	C4	H13	108.355
H14	C5	H15	107.875

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.647
2	S	-0.231
3	C	0.624
4	C	-0.826
5	C	-0.871
6	H	0.166
7	H	0.220
8	H	0.203
9	H	0.171
10	H	0.222
11	H	0.197
12	H	0.228
13	H	0.174
14	H	0.161
15	H	0.208

	x	y	z	Total
	-0.284	1.331	0.949	1.659
CHELPG
AIM
ESP

	x	y	z
x	13.138	0.098	0.056
y	0.098	10.901	0.180
z	0.056	0.180	9.559

<r²>	184.668
(<r²>)^1/2	13.589

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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