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	-554.897120
Energy at 298.15K	-554.908004
HF Energy	-554.897120
Nuclear repulsion energy	241.849629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	2957	16.41
2	A	3253	2949	17.91
3	A	3239	2936	51.17
4	A	3235	2932	26.27
5	A	3222	2920	69.10
6	A	3212	2912	5.33
7	A	3178	2880	32.07
8	A	3175	2878	10.04
9	A	3164	2867	43.14
10	A	3156	2861	26.42
11	A	1626	1473	7.24
12	A	1617	1466	4.52
13	A	1608	1458	7.93
14	A	1606	1456	2.19
15	A	1601	1451	3.18
16	A	1588	1439	8.00
17	A	1545	1400	3.15
18	A	1529	1386	3.85
19	A	1483	1344	3.41
20	A	1463	1326	1.32
21	A	1399	1268	32.39
22	A	1283	1163	9.17
23	A	1213	1100	1.05
24	A	1168	1058	2.50
25	A	1058	959	4.77
26	A	1049	950	1.68
27	A	1035	938	0.11
28	A	1008	914	0.68
29	A	948	859	1.21
30	A	785	711	1.50
31	A	691	626	2.54
32	A	454	411	0.89
33	A	372	337	0.56
34	A	355	322	0.35
35	A	271	246	0.08
36	A	241	218	0.04
37	A	220	200	0.41
38	A	180	163	0.56
39	A	69	63	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.122	0.348	0.331
S2	0.781	-0.640	-0.363
C3	-0.721	0.115	0.356
C4	-1.069	1.470	-0.249
C5	-1.867	-0.878	0.188
H6	3.048	-0.145	0.073
H7	2.142	1.346	-0.077
H8	2.045	0.394	1.408
H9	-0.525	0.236	1.415
H10	-0.280	2.195	-0.114
H11	-1.644	-1.822	0.666
H12	-1.262	1.377	-1.311
H13	-1.960	1.871	0.223
H14	-2.775	-0.483	0.629
H15	-2.063	-1.068	-0.860

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8043	2.8519	3.4316	4.1757	1.0805	1.0784	1.0808	2.8621	3.0619	4.3592	3.8985	4.3578	4.9758	4.5757
S2	1.8043		1.8278	2.8082	2.7153	2.3610	2.4246	2.4090	2.3731	3.0369	2.8872	3.0223	3.7625	3.6950	2.9185
C3	2.8519	1.8278		1.5246	1.5264	3.7879	3.1461	2.9718	1.0832	2.1776	2.1685	2.1593	2.1531	2.1572	2.1639
C4	3.4316	2.8082	1.5246		2.5188	4.4340	3.2181	3.6879	2.1421	1.0803	3.4655	1.0827	1.0851	2.7379	2.7938
C5	4.1757	2.7153	1.5264	2.5188		4.9708	4.5928	4.2908	2.1324	3.4724	1.0815	2.7747	2.7505	1.0838	1.0835
H6	1.0805	2.3610	3.7879	4.4340	4.9708		1.7511	1.7547	3.8353	4.0722	5.0176	4.7749	5.4004	5.8592	5.2767
H7	1.0784	2.4246	3.1461	3.2181	4.5928	1.7511		1.7668	3.2514	2.5665	4.9925	3.6204	4.1465	5.2937	4.9118
H8	1.0808	2.4090	2.9718	3.6879	4.2908	1.7547	1.7668		2.5746	3.3110	4.3668	4.3918	4.4299	4.9608	4.9150
H9	2.8621	2.3731	1.0832	2.1421	2.1324	3.8353	3.2514	2.5746		2.4971	2.4595	3.0450	2.4804	2.4896	3.0401
H10	3.0619	3.0369	2.1776	1.0803	3.4724	4.0722	2.5665	3.3110	2.4971		4.3139	1.7511	1.7444	3.7350	3.7931
H11	4.3592	2.8872	2.1685	3.4655	1.0815	5.0176	4.9925	4.3668	2.4595	4.3139		3.7799	3.7329	1.7540	1.7532
H12	3.8985	3.0223	2.1593	1.0827	2.7747	4.7749	3.6204	4.3918	3.0450	1.7511	3.7799		1.7560	3.0838	2.6122
H13	4.3578	3.7625	2.1531	1.0851	2.7505	5.4004	4.1465	4.4299	2.4804	1.7444	3.7329	1.7560		2.5233	3.1337
H14	4.9758	3.6950	2.1572	2.7379	1.0838	5.8592	5.2937	4.9608	2.4896	3.7350	1.7540	3.0838	2.5233		1.7513
H15	4.5757	2.9185	2.1639	2.7938	1.0835	5.2767	4.9118	4.9150	3.0401	3.7931	1.7532	2.6122	3.1337	1.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	103.471	S2	C1	H6	107.171
S2	C1	H7	112.040	S2	C1	H8	110.715
S2	C3	C4	113.480	S2	C3	C5	107.759
S2	C3	H9	106.393	C3	C4	H10	112.313
C3	C4	H12	110.685	C3	C4	H13	110.045
C3	C5	H11	111.369	C3	C5	H14	110.317
C3	C5	H15	110.872	C4	C3	C5	111.290
C4	C3	H9	109.292	C5	C3	H9	108.402
H6	C1	H7	108.411	H6	C1	H8	108.558
H7	C1	H8	109.824	H10	C4	H12	108.111
H10	C4	H13	107.335	H11	C5	H14	108.202
H11	C5	H15	108.153	H12	C4	H13	108.204
H14	C5	H15	107.807

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

using model chemistry: HF/Def2TZVPP

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	-0.222
2	S	-0.096
3	C	0.075
4	C	-0.194
5	C	-0.191
6	H	0.093
7	H	0.075
8	H	0.074
9	H	0.018
10	H	0.055
11	H	0.077
12	H	0.060
13	H	0.055
14	H	0.055
15	H	0.066

	x	y	z	Total
	-0.263	1.395	1.031	1.755
CHELPG
AIM
ESP

	x	y	z
x	11.708	0.109	-0.005
y	0.109	9.429	0.287
z	-0.005	0.287	8.274

<r²>	183.024
(<r²>)^1/2	13.529

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

using model chemistry: HF/Def2TZVPP

States and conformations

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