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	-555.567774
Energy at 298.15K	-555.578462
HF Energy	-554.820912
Nuclear repulsion energy	234.352286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3022	27.24
2	A₁	3138	2932	1.82
3	A₁	3131	2926	51.51
4	A₁	1567	1464	2.55
5	A₁	1554	1452	1.16
6	A₁	1470	1373	0.93
7	A₁	1379	1288	11.39
8	A₁	1142	1067	0.49
9	A₁	1040	972	2.34
10	A₁	739	690	0.00
11	A₁	343	321	0.82
12	A₁	147	137	0.21
13	A₂	3242	3030	0.00
14	A₂	3194	2985	0.00
15	A₂	1555	1453	0.00
16	A₂	1312	1226	0.00
17	A₂	1085	1014	0.00
18	A₂	811	758	0.00
19	A₂	267	249	0.00
20	A₂	74	69	0.00
21	B₁	3242	3029	40.91
22	B₁	3189	2980	22.97
23	B₁	1555	1453	12.93
24	B₁	1318	1231	0.00
25	B₁	1110	1037	0.18
26	B₁	828	773	6.82
27	B₁	263	246	0.24
28	B₁	56	52	0.77
29	B₂	3234	3022	11.20
30	B₂	3138	2932	38.19
31	B₂	3133	2927	1.93
32	B₂	1566	1463	0.30
33	B₂	1545	1444	10.79
34	B₂	1467	1371	2.99
35	B₂	1346	1258	42.73
36	B₂	1093	1021	3.26
37	B₂	1036	968	3.08
38	B₂	742	693	0.48
39	B₂	348	325	0.94

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.561
C2	0.000	1.377	-0.616
C3	0.000	-1.377	-0.616
C4	0.000	2.703	0.129
C5	0.000	-2.703	0.129
H6	0.881	1.303	-1.253
H7	-0.881	1.303	-1.253
H8	0.881	-1.303	-1.253
H9	-0.881	-1.303	-1.253
H10	0.000	3.530	-0.578
H11	0.000	-3.530	-0.578
H12	-0.881	2.794	0.759
H13	0.881	2.794	0.759
H14	0.881	-2.794	0.759
H15	-0.881	-2.794	0.759

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8113	1.8113	2.7369	2.7369	2.4010	2.4010	2.4010	2.4010	3.7089	3.7089	2.9366	2.9366	2.9366	2.9366
C2	1.8113		2.7540	1.5203	4.1469	1.0900	1.0900	2.8925	2.8925	2.1530	4.9068	2.1624	2.1624	4.4796	4.4796
C3	1.8113	2.7540		4.1469	1.5203	2.8925	2.8925	1.0900	1.0900	4.9068	2.1530	4.4796	4.4796	2.1624	2.1624
C4	2.7369	1.5203	4.1469		5.4052	2.1549	2.1549	4.3280	4.3280	1.0880	6.2722	1.0874	1.0874	5.6026	5.6026
C5	2.7369	4.1469	1.5203	5.4052		4.3280	4.3280	2.1549	2.1549	6.2722	1.0880	5.6026	5.6026	1.0874	1.0874
H6	2.4010	1.0900	2.8925	2.1549	4.3280		1.7628	2.6065	3.1466	2.4878	4.9587	3.0624	2.5044	4.5649	4.8934
H7	2.4010	1.0900	2.8925	2.1549	4.3280	1.7628		3.1466	2.6065	2.4878	4.9587	2.5044	3.0624	4.8934	4.5649
H8	2.4010	2.8925	1.0900	4.3280	2.1549	2.6065	3.1466		1.7628	4.9587	2.4878	4.8934	4.5649	2.5044	3.0624
H9	2.4010	2.8925	1.0900	4.3280	2.1549	3.1466	2.6065	1.7628		4.9587	2.4878	4.5649	4.8934	3.0624	2.5044
H10	3.7089	2.1530	4.9068	1.0880	6.2722	2.4878	2.4878	4.9587	4.9587		7.0593	1.7624	1.7624	6.5236	6.5236
H11	3.7089	4.9068	2.1530	6.2722	1.0880	4.9587	4.9587	2.4878	2.4878	7.0593		6.5236	6.5236	1.7624	1.7624
H12	2.9366	2.1624	4.4796	1.0874	5.6026	3.0624	2.5044	4.8934	4.5649	1.7624	6.5236		1.7623	5.8599	5.5886
H13	2.9366	2.1624	4.4796	1.0874	5.6026	2.5044	3.0624	4.5649	4.8934	1.7624	6.5236	1.7623		5.5886	5.8599
H14	2.9366	4.4796	2.1624	5.6026	1.0874	4.5649	4.8934	2.5044	3.0624	6.5236	1.7624	5.8599	5.5886		1.7623
H15	2.9366	4.4796	2.1624	5.6026	1.0874	4.8934	4.5649	3.0624	2.5044	6.5236	1.7624	5.5886	5.8599	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.167	S1	C2	H6	109.162
S1	C2	H7	109.162	S1	C3	C5	110.167
S1	C3	H8	109.162	S1	C3	H9	109.162
C2	S1	C3	98.971	C2	C4	H10	110.160
C2	C4	H12	110.946	C2	C4	H13	110.946
C3	C5	H11	110.160	C3	C5	H14	110.946
C3	C5	H15	110.946	C4	C2	H6	110.194
C4	C2	H7	110.194	C5	C3	H8	110.194
C5	C3	H9	110.194	H6	C2	H7	107.917
H8	C3	H9	107.917	H10	C4	H12	108.221
H10	C4	H13	108.221	H11	C5	H14	108.221
H11	C5	H15	108.221	H12	C4	H13	108.251
H14	C5	H15	108.251

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

using model chemistry: MP2=FULL/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

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

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