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	-1274.285266
Energy at 298.15K	-1274.291051
Nuclear repulsion energy	346.164637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3065	3.38
2	A	3220	3048	0.15
3	A	3107	2941	1.87
4	A	1524	1443	13.17
5	A	1507	1427	17.19
6	A	1402	1327	0.00
7	A	1017	963	2.61
8	A	1014	960	6.61
9	A	678	642	0.02
10	A	431	408	0.26
11	A	233	220	0.10
12	A	160	151	2.25
13	A	131	124	1.72
14	A	51	48	3.00
15	B	3238	3065	3.73
16	B	3220	3048	2.76
17	B	3107	2941	19.86
18	B	1523	1442	22.72
19	B	1507	1426	15.73
20	B	1405	1330	3.22
21	B	1017	962	2.51
22	B	1011	957	19.32
23	B	677	641	2.43
24	B	417	395	17.60
25	B	239	226	1.10
26	B	151	143	0.78
27	B	82	78	4.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.169
S2	0.000	1.769	-0.177
S3	0.000	-1.769	-0.177
C4	1.802	1.819	-0.689
C5	-1.802	-1.819	-0.689
H6	1.898	2.679	-1.354
H7	-1.898	-2.679	-1.354
H8	2.435	1.947	0.187
H9	2.056	0.905	-1.224
H10	-2.435	-1.947	0.187
H11	-2.056	-0.905	-1.224

	S1	S2	S3	C4	C5	H6	H7	H8	H9	H10	H11
S1		2.2226	2.2226	3.1634	3.1634	4.1404	4.1404	3.2685	3.2823	3.2685	3.2823
S2	2.2226		3.5376	1.8738	4.0474	2.4117	4.9769	2.4682	2.4633	4.4574	3.5318
S3	2.2226	3.5376		4.0474	1.8738	4.9769	2.4117	4.4574	3.5318	2.4682	2.4633
C4	3.1634	1.8738	4.0474		5.1208	1.0912	5.8620	1.0880	1.0891	5.7358	4.7528
C5	3.1634	4.0474	1.8738	5.1208		5.8620	1.0912	5.7358	4.7528	1.0880	1.0891
H6	4.1404	2.4117	4.9769	1.0912	5.8620		6.5663	1.7881	1.7851	6.5228	5.3381
H7	4.1404	4.9769	2.4117	5.8620	1.0912	6.5663		6.5228	5.3381	1.7881	1.7851
H8	3.2685	2.4682	4.4574	1.0880	5.7358	1.7881	6.5228		1.7947	6.2350	5.5037
H9	3.2823	2.4633	3.5318	1.0891	4.7528	1.7851	5.3381	1.7947		5.5037	4.4922
H10	3.2685	4.4574	2.4682	5.7358	1.0880	6.5228	1.7881	6.2350	5.5037		1.7947
H11	3.2823	3.5318	2.4633	4.7528	1.0891	5.3381	1.7851	5.5037	4.4922	1.7947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	100.765	S1	S3	C5	100.765
S2	S1	S3	105.464	S2	C4	H6	105.814
S2	C4	H8	110.035	S2	C4	H9	109.624
S3	C5	H7	105.814	S3	C5	H10	110.035
S3	C5	H11	109.624	H6	C4	H8	110.273
H6	C4	H9	109.920	H7	C5	H10	110.273
H7	C5	H11	109.920	H8	C4	H9	111.043
H10	C5	H11	111.043

All results from a given calculation for CH₃SSSCH₃ (dimethyl trisulfide)

using model chemistry: mPW1PW91/6-31G

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	S	-0.062
2	S	0.077
3	S	0.077
4	C	-0.719
5	C	-0.719
6	H	0.219
7	H	0.219
8	H	0.226
9	H	0.229
10	H	0.226
11	H	0.229

	x	y	z
x	9.985	2.393	0.000
y	2.393	15.743	0.000
z	0.000	0.000	9.283

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3SSSCH3 (dimethyl trisulfide)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for CH₃SSSCH₃ (dimethyl trisulfide)