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	-556.273217
Energy at 298.15K	-556.283583
Nuclear repulsion energy	231.802605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3043	3012	43.30
2	A₁	2975	2944	2.98
3	A₁	2963	2933	71.79
4	A₁	1475	1460	6.30
5	A₁	1456	1441	0.05
6	A₁	1377	1363	3.19
7	A₁	1284	1271	15.44
8	A₁	1077	1066	0.25
9	A₁	981	971	3.67
10	A₁	673	666	0.04
11	A₁	321	317	1.05
12	A₁	131	130	0.28
13	A₂	3053	3021	0.00
14	A₂	3009	2978	0.00
15	A₂	1463	1448	0.00
16	A₂	1233	1220	0.00
17	A₂	1010	999	0.00
18	A₂	768	760	0.00
19	A₂	247	244	0.00
20	A₂	78	77	0.00
21	B₁	3052	3020	65.45
22	B₁	3003	2972	26.29
23	B₁	1463	1448	22.60
24	B₁	1241	1228	0.42
25	B₁	1035	1024	1.65
26	B₁	788	780	15.39
27	B₁	243	241	0.18
28	B₁	52	52	0.90
29	B₂	3044	3012	12.34
30	B₂	2975	2944	54.87
31	B₂	2965	2934	2.00
32	B₂	1475	1459	1.38
33	B₂	1448	1433	7.59
34	B₂	1375	1361	7.56
35	B₂	1243	1230	48.40
36	B₂	1031	1020	3.13
37	B₂	976	966	8.37
38	B₂	670	663	1.66
39	B₂	325	322	1.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.564
C2	0.000	1.402	-0.622
C3	0.000	-1.402	-0.622
C4	0.000	2.729	0.131
C5	0.000	-2.729	0.131
H6	0.892	1.321	-1.265
H7	-0.892	1.321	-1.265
H8	0.892	-1.321	-1.265
H9	-0.892	-1.321	-1.265
H10	0.000	3.571	-0.578
H11	0.000	-3.571	-0.578
H12	-0.890	2.827	0.771
H13	0.890	2.827	0.771
H14	0.890	-2.827	0.771
H15	-0.890	-2.827	0.771

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8363	1.8363	2.7629	2.7629	2.4260	2.4260	2.4260	2.4260	3.7494	3.7494	2.9715	2.9715	2.9715	2.9715
C2	1.8363		2.8034	1.5260	4.1986	1.1023	1.1023	2.9360	2.9360	2.1699	4.9730	2.1831	2.1831	4.5408	4.5408
C3	1.8363	2.8034		4.1986	1.5260	2.9360	2.9360	1.1023	1.1023	4.9730	2.1699	4.5408	4.5408	2.1831	2.1831
C4	2.7629	1.5260	4.1986		5.4575	2.1743	2.1743	4.3752	4.3752	1.1013	6.3397	1.1005	1.1005	5.6633	5.6633
C5	2.7629	4.1986	1.5260	5.4575		4.3752	4.3752	2.1743	2.1743	6.3397	1.1013	5.6633	5.6633	1.1005	1.1005
H6	2.4260	1.1023	2.9360	2.1743	4.3752		1.7835	2.6414	3.1871	2.5162	5.0196	3.0969	2.5329	4.6209	4.9525
H7	2.4260	1.1023	2.9360	2.1743	4.3752	1.7835		3.1871	2.6414	2.5162	5.0196	2.5329	3.0969	4.9525	4.6209
H8	2.4260	2.9360	1.1023	4.3752	2.1743	2.6414	3.1871		1.7835	5.0196	2.5162	4.9525	4.6209	2.5329	3.0969
H9	2.4260	2.9360	1.1023	4.3752	2.1743	3.1871	2.6414	1.7835		5.0196	2.5162	4.6209	4.9525	3.0969	2.5329
H10	3.7494	2.1699	4.9730	1.1013	6.3397	2.5162	2.5162	5.0196	5.0196		7.1422	1.7792	1.7792	6.5996	6.5996
H11	3.7494	4.9730	2.1699	6.3397	1.1013	5.0196	5.0196	2.5162	2.5162	7.1422		6.5996	6.5996	1.7792	1.7792
H12	2.9715	2.1831	4.5408	1.1005	5.6633	3.0969	2.5329	4.9525	4.6209	1.7792	6.5996		1.7801	5.9285	5.6550
H13	2.9715	2.1831	4.5408	1.1005	5.6633	2.5329	3.0969	4.6209	4.9525	1.7792	6.5996	1.7801		5.6550	5.9285
H14	2.9715	4.5408	2.1831	5.6633	1.1005	4.6209	4.9525	2.5329	3.0969	6.5996	1.7792	5.9285	5.6550		1.7801
H15	2.9715	4.5408	2.1831	5.6633	1.1005	4.9525	4.6209	3.0969	2.5329	6.5996	1.7792	5.6550	5.9285	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.172	S1	C2	H6	108.706
S1	C2	H7	108.706	S1	C3	C5	110.172
S1	C3	H8	108.706	S1	C3	H9	108.706
C2	S1	C3	99.513	C2	C4	H10	110.311
C2	C4	H12	111.408	C2	C4	H13	111.408
C3	C5	H11	110.311	C3	C5	H14	111.408
C3	C5	H15	111.408	C4	C2	H6	110.601
C4	C2	H7	110.601	C5	C3	H8	110.601
C5	C3	H9	110.601	H6	C2	H7	107.989
H8	C3	H9	107.989	H10	C4	H12	107.807
H10	C4	H13	107.807	H11	C5	H14	107.807
H11	C5	H15	107.807	H12	C4	H13	107.949
H14	C5	H15	107.949

All results from a given calculation for C₂H₅SC₂H₅ (Diethyl sulfide)

using model chemistry: PBEPBE/6-311G*

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	0.138
2	C	-0.574
3	C	-0.574
4	C	-0.656
5	C	-0.656
6	H	0.237
7	H	0.237
8	H	0.237
9	H	0.237
10	H	0.223
11	H	0.223
12	H	0.232
13	H	0.232
14	H	0.232
15	H	0.232

<r²>	228.337
(<r²>)^1/2	15.111

All results from a given calculation for C2H5SC2H5 (Diethyl sulfide)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₂H₅SC₂H₅ (Diethyl sulfide)