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	-556.517459
Energy at 298.15K	-556.527756
Nuclear repulsion energy	237.281726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3048	9.74
2	A	3053	3030	12.95
3	A	3051	3028	31.62
4	A	3047	3024	28.45
5	A	3032	3009	37.98
6	A	3024	3001	15.76
7	A	2975	2952	24.82
8	A	2970	2947	32.62
9	A	2963	2940	21.05
10	A	2959	2937	25.08
11	A	1486	1474	4.24
12	A	1476	1465	3.90
13	A	1467	1455	5.22
14	A	1465	1453	4.33
15	A	1459	1448	5.06
16	A	1444	1433	6.28
17	A	1394	1383	1.70
18	A	1376	1365	2.57
19	A	1329	1319	6.35
20	A	1314	1304	2.51
21	A	1243	1233	36.84
22	A	1151	1142	14.50
23	A	1097	1088	1.17
24	A	1050	1042	3.88
25	A	952	945	8.48
26	A	944	937	4.50
27	A	934	926	0.45
28	A	914	907	1.25
29	A	852	846	1.06
30	A	675	670	0.92
31	A	592	587	2.82
32	A	410	406	1.08
33	A	332	329	0.93
34	A	315	313	0.52
35	A	247	245	0.07
36	A	222	221	0.00
37	A	195	193	0.50
38	A	154	153	0.39
39	A	67	66	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	2.127	0.381	0.305
S2	0.783	-0.717	-0.328
C3	-0.742	0.129	0.369
C4	-1.002	1.508	-0.267
C5	-1.929	-0.834	0.168
H6	3.075	-0.087	0.003
H7	2.077	1.388	-0.132
H8	2.100	0.448	1.403
H9	-0.557	0.250	1.450
H10	-0.155	2.196	-0.124
H11	-1.755	-1.800	0.667
H12	-1.187	1.413	-1.348
H13	-1.889	1.977	0.195
H14	-2.848	-0.391	0.585
H15	-2.107	-1.027	-0.903

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8472	2.8807	3.3752	4.2368	1.0991	1.0996	1.1006	2.9208	2.9474	4.4673	3.8448	4.3234	5.0426	4.6224
S2	1.8472		1.8774	2.8531	2.7597	2.3997	2.4789	2.4677	2.4270	3.0666	2.9331	3.0751	3.8299	3.7583	2.9624
C3	2.8807	1.8774		1.5407	1.5422	3.8401	3.1279	3.0414	1.1042	2.2046	2.1989	2.1897	2.1821	2.1803	2.1944
C4	3.3752	2.8531	1.5407		2.5566	4.3863	3.0848	3.6795	2.1749	1.1007	3.5185	1.1014	1.1043	2.7818	2.8376
C5	4.2368	2.7597	1.5422	2.5566		5.0623	4.5917	4.4056	2.1690	3.5239	1.1003	2.8111	2.8116	1.1025	1.1023
H6	1.0991	2.3997	3.8401	4.3863	5.0623		1.7862	1.7881	3.9236	3.9571	5.1673	4.7156	5.3794	5.9592	5.3433
H7	1.0996	2.4789	3.1279	3.0848	4.5917	1.7862		1.8007	3.2767	2.3736	5.0486	3.4833	4.0232	5.2858	4.8922
H8	1.1006	2.4677	3.0414	3.6795	4.4056	1.7881	1.8007		2.6646	3.2364	4.5232	4.3941	4.4400	5.0853	5.0192
H9	2.9208	2.4270	1.1042	2.1749	2.1690	3.9236	3.2767	2.6646		2.5354	2.5003	3.0956	2.5168	2.5319	3.0936
H10	2.9474	3.0666	2.2046	1.1007	3.5239	3.9571	2.3736	3.2364	2.5354		4.3762	1.7822	1.7772	3.8010	3.8476
H11	4.4673	2.9331	2.1989	3.5185	1.1003	5.1673	5.0486	4.5232	2.5003	4.3762		3.8347	3.8081	1.7853	1.7842
H12	3.8448	3.0751	2.1897	1.1014	2.8111	4.7156	3.4833	4.3941	3.0956	1.7822	3.8347		1.7869	3.1229	2.6456
H13	4.3234	3.8299	2.1821	1.1043	2.8116	5.3794	4.0232	4.4400	2.5168	1.7772	3.8081	1.7869		2.5838	3.2055
H14	5.0426	3.7583	2.1803	2.7818	1.1025	5.9592	5.2858	5.0853	2.5319	3.8010	1.7853	3.1229	2.5838		1.7803
H15	4.6224	2.9624	2.1944	2.8376	1.1023	5.3433	4.8922	5.0192	3.0936	3.8476	1.7842	2.6456	3.2055	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.324	S2	C1	H6	106.282
S2	C1	H7	112.025	S2	C1	H8	111.136
S2	C3	C4	112.802	S2	C3	C5	107.204
S2	C3	H9	106.052	C3	C4	H10	112.080
C3	C4	H12	110.851	C3	C4	H13	110.078
C3	C5	H11	111.538	C3	C5	H14	109.940
C3	C5	H15	111.059	C4	C3	C5	112.051
C4	C3	H9	109.525	C5	C3	H9	108.967
H6	C1	H7	108.654	H6	C1	H8	108.756
H7	C1	H8	109.848	H10	C4	H12	108.057
H10	C4	H13	107.413	H11	C5	H14	108.284
H11	C5	H15	108.200	H12	C4	H13	108.216
H14	C5	H15	107.693

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

using model chemistry: BLYP/6-31G**

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	-0.422
2	S	0.054
3	C	-0.161
4	C	-0.269
5	C	-0.284
6	H	0.130
7	H	0.126
8	H	0.123
9	H	0.104
10	H	0.093
11	H	0.108
12	H	0.107
13	H	0.090
14	H	0.094
15	H	0.108

	x	y	z	Total
	-0.290	1.361	0.946	1.682
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	188.393
(<r²>)^1/2	13.726

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

using model chemistry: BLYP/6-31G**

States and conformations

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