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	-556.629986
Energy at 298.15K	-556.640315
HF Energy	-556.629986
Nuclear repulsion energy	232.754949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3044	3005	44.14
2	A₁	2978	2939	2.46
3	A₁	2963	2924	70.00
4	A₁	1476	1457	4.27
5	A₁	1460	1441	0.00
6	A₁	1382	1365	2.30
7	A₁	1280	1264	5.36
8	A₁	1074	1060	0.06
9	A₁	973	960	3.61
10	A₁	670	662	0.05
11	A₁	325	320	0.65
12	A₁	134	132	0.31
13	A₂	3054	3014	0.00
14	A₂	3005	2966	0.00
15	A₂	1465	1446	0.00
16	A₂	1236	1219	0.00
17	A₂	1010	997	0.00
18	A₂	769	759	0.00
19	A₂	232	229	0.00
20	A₂	69	68	0.00
21	B₁	3053	3013	61.82
22	B₁	2999	2960	22.81
23	B₁	1464	1445	16.68
24	B₁	1241	1225	0.01
25	B₁	1032	1019	0.07
26	B₁	786	776	6.42
27	B₁	227	225	0.20
28	B₁	48	47	0.83
29	B₂	3045	3005	12.17
30	B₂	2978	2939	65.09
31	B₂	2963	2924	2.55
32	B₂	1475	1456	0.68
33	B₂	1454	1435	7.07
34	B₂	1381	1363	1.13
35	B₂	1244	1228	47.87
36	B₂	1023	1010	2.29
37	B₂	969	957	5.48
38	B₂	667	659	1.78
39	B₂	329	325	0.84

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.558
C2	0.000	1.395	-0.620
C3	0.000	-1.395	-0.620
C4	0.000	2.722	0.134
C5	0.000	-2.722	0.134
H6	0.887	1.312	-1.259
H7	-0.887	1.312	-1.259
H8	0.887	-1.312	-1.259
H9	-0.887	-1.312	-1.259
H10	0.000	3.559	-0.573
H11	0.000	-3.559	-0.573
H12	-0.886	2.814	0.770
H13	0.886	2.814	0.770
H14	0.886	-2.814	0.770
H15	-0.886	-2.814	0.770

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8255	1.8255	2.7549	2.7549	2.4099	2.4099	2.4099	2.4099	3.7339	3.7339	2.9580	2.9580	2.9580	2.9580
C2	1.8255		2.7895	1.5266	4.1853	1.0964	1.0964	2.9189	2.9189	2.1643	4.9535	2.1753	2.1753	4.5203	4.5203
C3	1.8255	2.7895		4.1853	1.5266	2.9189	2.9189	1.0964	1.0964	4.9535	2.1643	4.5203	4.5203	2.1753	2.1753
C4	2.7549	1.5266	4.1853		5.4443	2.1717	2.1717	4.3587	4.3587	1.0952	6.3204	1.0944	1.0944	5.6428	5.6428
C5	2.7549	4.1853	1.5266	5.4443		4.3587	4.3587	2.1717	2.1717	6.3204	1.0952	5.6428	5.6428	1.0944	1.0944
H6	2.4099	1.0964	2.9189	2.1717	4.3587		1.7742	2.6233	3.1670	2.5111	4.9977	3.0850	2.5247	4.5978	4.9278
H7	2.4099	1.0964	2.9189	2.1717	4.3587	1.7742		3.1670	2.6233	2.5111	4.9977	2.5247	3.0850	4.9278	4.5978
H8	2.4099	2.9189	1.0964	4.3587	2.1717	2.6233	3.1670		1.7742	4.9977	2.5111	4.9278	4.5978	2.5247	3.0850
H9	2.4099	2.9189	1.0964	4.3587	2.1717	3.1670	2.6233	1.7742		4.9977	2.5111	4.5978	4.9278	3.0850	2.5247
H10	3.7339	2.1643	4.9535	1.0952	6.3204	2.5111	2.5111	4.9977	4.9977		7.1172	1.7727	1.7727	6.5728	6.5728
H11	3.7339	4.9535	2.1643	6.3204	1.0952	4.9977	4.9977	2.5111	2.5111	7.1172		6.5728	6.5728	1.7727	1.7727
H12	2.9580	2.1753	4.5203	1.0944	5.6428	3.0850	2.5247	4.9278	4.5978	1.7727	6.5728		1.7716	5.9008	5.6286
H13	2.9580	2.1753	4.5203	1.0944	5.6428	2.5247	3.0850	4.5978	4.9278	1.7727	6.5728	1.7716		5.6286	5.9008
H14	2.9580	4.5203	2.1753	5.6428	1.0944	4.5978	4.9278	2.5247	3.0850	6.5728	1.7727	5.9008	5.6286		1.7716
H15	2.9580	4.5203	2.1753	5.6428	1.0944	4.9278	4.5978	3.0850	2.5247	6.5728	1.7727	5.6286	5.9008	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.852	S1	C2	H6	109.684
S1	C2	H7	109.684	S1	C3	C5	108.852
S1	C3	H8	109.684	S1	C3	H9	109.684
C2	S1	C3	105.417	C2	C4	H10	109.390
C2	C4	H12	109.843	C2	C4	H13	109.843
C3	C5	H11	109.390	C3	C5	H14	109.843
C3	C5	H15	109.843	C4	C2	H6	109.621
C4	C2	H7	109.621	C5	C3	H8	109.621
C5	C3	H9	109.621	H6	C2	H7	109.364
H8	C3	H9	109.364	H10	C4	H12	109.499
H10	C4	H13	109.499	H11	C5	H14	109.499
H11	C5	H15	109.499	H12	C4	H13	108.754
H14	C5	H15	108.754

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.401
2	C	-0.017
3	C	-0.017
4	C	-0.470
5	C	-0.470
6	H	0.141
7	H	0.141
8	H	0.141
9	H	0.141
10	H	0.121
11	H	0.121
12	H	0.142
13	H	0.142
14	H	0.142
15	H	0.142

<r²>	226.686
(<r²>)^1/2	15.056

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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