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	-556.667176
Energy at 298.15K
HF Energy	-556.667176
Nuclear repulsion energy	233.892821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	2997	32.95
2	A₁	3059	2926	0.04
3	A₁	3056	2924	59.42
4	A₁	1496	1431	5.55
5	A₁	1485	1421	0.53
6	A₁	1419	1357	2.80
7	A₁	1320	1263	6.51
8	A₁	1106	1058	0.08
9	A₁	1010	966	3.74
10	A₁	709	679	0.01
11	A₁	335	321	0.67
12	A₁	137	131	0.26
13	A₂	3138	3002	0.00
14	A₂	3104	2969	0.00
15	A₂	1500	1435	0.00
16	A₂	1270	1215	0.00
17	A₂	1035	990	0.00
18	A₂	776	743	0.00
19	A₂	220	211	0.00
20	A₂	55i	52i	0.00
21	B₁	3137	3001	50.55
22	B₁	3098	2964	12.09
23	B₁	1499	1434	18.36
24	B₁	1276	1221	0.00
25	B₁	1055	1009	0.00
26	B₁	797	763	6.79
27	B₁	211	201	0.30
28	B₁	52	50	0.92
29	B₂	3134	2998	13.69
30	B₂	3059	2926	0.24
31	B₂	3058	2926	50.04
32	B₂	1496	1431	0.92
33	B₂	1479	1415	6.03
34	B₂	1417	1356	3.94
35	B₂	1286	1230	38.30
36	B₂	1058	1012	2.34
37	B₂	1005	962	5.09
38	B₂	710	679	1.42
39	B₂	337	323	0.90

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.447
C2	0.000	1.397	-0.624
C3	0.000	-1.397	-0.624
C4	0.000	2.668	0.226
C5	0.000	-2.668	0.226
H6	0.864	1.379	-1.236
H7	-0.864	1.379	-1.236
H8	0.864	-1.379	-1.236
H9	-0.864	-1.379	-1.236
H10	0.000	3.518	-0.411
H11	0.000	-3.518	-0.411
H12	-0.866	2.690	0.846
H13	0.866	2.690	0.846
H14	0.866	-2.690	0.846
H15	-0.866	-2.690	0.846

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.7603	1.7603	2.6776	2.6776	2.3408	2.3408	2.3408	2.3408	3.6212	3.6212	2.8537	2.8537	2.8537	2.8537
C2	1.7603		2.7943	1.5288	4.1533	1.0589	1.0589	2.9710	2.9710	2.1315	4.9198	2.1405	2.1405	4.4286	4.4286
C3	1.7603	2.7943		4.1533	1.5288	2.9710	2.9710	1.0589	1.0589	4.9198	2.1315	4.4286	4.4286	2.1405	2.1405
C4	2.6776	1.5288	4.1533		5.3368	2.1318	2.1318	4.3888	4.3888	1.0616	6.2191	1.0660	1.0660	5.4629	5.4629
C5	2.6776	4.1533	1.5288	5.3368		4.3888	4.3888	2.1318	2.1318	6.2191	1.0616	5.4629	5.4629	1.0660	1.0660
H6	2.3408	1.0589	2.9710	2.1318	4.3888		1.7280	2.7577	3.2543	2.4501	5.0405	3.0077	2.4600	4.5701	4.8867
H7	2.3408	1.0589	2.9710	2.1318	4.3888	1.7280		3.2543	2.7577	2.4501	5.0405	2.4600	3.0077	4.8867	4.5701
H8	2.3408	2.9710	1.0589	4.3888	2.1318	2.7577	3.2543		1.7280	5.0405	2.4501	4.8867	4.5701	2.4600	3.0077
H9	2.3408	2.9710	1.0589	4.3888	2.1318	3.2543	2.7577	1.7280		5.0405	2.4501	4.5701	4.8867	3.0077	2.4600
H10	3.6212	2.1315	4.9198	1.0616	6.2191	2.4501	2.4501	5.0405	5.0405		7.0361	1.7371	1.7371	6.3926	6.3926
H11	3.6212	4.9198	2.1315	6.2191	1.0616	5.0405	5.0405	2.4501	2.4501	7.0361		6.3926	6.3926	1.7371	1.7371
H12	2.8537	2.1405	4.4286	1.0660	5.4629	3.0077	2.4600	4.8867	4.5701	1.7371	6.3926		1.7330	5.6513	5.3790
H13	2.8537	2.1405	4.4286	1.0660	5.4629	2.4600	3.0077	4.5701	4.8867	1.7371	6.3926	1.7330		5.3790	5.6513
H14	2.8537	4.4286	2.1405	5.4629	1.0660	4.5701	4.8867	2.4600	3.0077	6.3926	1.7371	5.6513	5.3790		1.7330
H15	2.8537	4.4286	2.1405	5.4629	1.0660	4.8867	4.5701	3.0077	2.4600	6.3926	1.7371	5.3790	5.6513	1.7330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.787	S1	C2	H6	109.743
S1	C2	H7	109.743	S1	C3	C5	108.787
S1	C3	H8	109.743	S1	C3	H9	109.743
C2	S1	C3	105.066	C2	C4	H10	109.416
C2	C4	H12	109.869	C2	C4	H13	109.869
C3	C5	H11	109.416	C3	C5	H14	109.869
C3	C5	H15	109.869	C4	C2	H6	109.597
C4	C2	H7	109.597	C5	C3	H8	109.597
C5	C3	H9	109.597	H6	C2	H7	109.359
H8	C3	H9	109.359	H10	C4	H12	109.463
H10	C4	H13	109.463	H11	C5	H14	109.463
H11	C5	H15	109.463	H12	C4	H13	108.744
H14	C5	H15	108.744

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

using model chemistry: wB97X-D/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	S	-0.122
2	C	-0.329
3	C	-0.329
4	C	-0.935
5	C	-0.935
6	H	0.259
7	H	0.259
8	H	0.259
9	H	0.259
10	H	0.249
11	H	0.249
12	H	0.279
13	H	0.279
14	H	0.279
15	H	0.279

<r²>	224.521
(<r²>)^1/2	14.984

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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