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	-556.542907
Energy at 298.15K	-556.553372
Nuclear repulsion energy	229.704618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	2992	38.27
2	A₁	3096	2931	43.83
3	A₁	3077	2912	4.93
4	A₁	1555	1472	9.52
5	A₁	1540	1458	0.28
6	A₁	1470	1392	6.11
7	A₁	1358	1285	14.53
8	A₁	1135	1074	0.00
9	A₁	1039	983	5.46
10	A₁	672	636	0.02
11	A₁	322	305	1.30
12	A₁	132	125	0.43
13	A₂	3181	3011	0.00
14	A₂	3152	2984	0.00
15	A₂	1544	1462	0.00
16	A₂	1300	1231	0.00
17	A₂	1068	1011	0.00
18	A₂	815	771	0.00
19	A₂	245	232	0.00
20	A₂	66	62	0.00
21	B₁	3180	3010	68.36
22	B₁	3150	2982	5.72
23	B₁	1544	1462	22.63
24	B₁	1306	1237	0.19
25	B₁	1087	1029	0.05
26	B₁	832	787	15.15
27	B₁	244	231	0.21
28	B₁	45	43	0.96
29	B₂	3161	2992	10.78
30	B₂	3097	2931	1.37
31	B₂	3076	2912	52.09
32	B₂	1555	1472	2.46
33	B₂	1532	1450	11.12
34	B₂	1470	1391	12.52
35	B₂	1316	1246	47.24
36	B₂	1092	1034	5.22
37	B₂	1035	979	12.36
38	B₂	668	632	4.71
39	B₂	337	319	2.23

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.584
C2	0.000	1.435	-0.636
C3	0.000	-1.435	-0.636
C4	0.000	2.753	0.123
C5	0.000	-2.753	0.123
H6	0.889	1.342	-1.266
H7	-0.889	1.342	-1.266
H8	0.889	-1.342	-1.266
H9	-0.889	-1.342	-1.266
H10	0.000	3.592	-0.580
H11	0.000	-3.592	-0.580
H12	-0.885	2.843	0.758
H13	0.885	2.843	0.758
H14	0.885	-2.843	0.758
H15	-0.885	-2.843	0.758

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8836	1.8836	2.7913	2.7913	2.4523	2.4523	2.4523	2.4523	3.7762	3.7762	2.9825	2.9825	2.9825	2.9825
C2	1.8836		2.8704	1.5205	4.2563	1.0933	1.0933	2.9835	2.9835	2.1578	5.0279	2.1698	2.1698	4.5857	4.5857
C3	1.8836	2.8704		4.2563	1.5205	2.9835	2.9835	1.0933	1.0933	5.0279	2.1578	4.5857	4.5857	2.1698	2.1698
C4	2.7913	1.5205	4.2563		5.5059	2.1699	2.1699	4.4147	4.4147	1.0947	6.3841	1.0932	1.0932	5.7009	5.7009
C5	2.7913	4.2563	1.5205	5.5059		4.4147	4.4147	2.1699	2.1699	6.3841	1.0947	5.7009	5.7009	1.0932	1.0932
H6	2.4523	1.0933	2.9835	2.1699	4.4147		1.7772	2.6846	3.2196	2.5146	5.0607	3.0814	2.5197	4.6490	4.9758
H7	2.4523	1.0933	2.9835	2.1699	4.4147	1.7772		3.2196	2.6846	2.5146	5.0607	2.5197	3.0814	4.9758	4.6490
H8	2.4523	2.9835	1.0933	4.4147	2.1699	2.6846	3.2196		1.7772	5.0607	2.5146	4.9758	4.6490	2.5197	3.0814
H9	2.4523	2.9835	1.0933	4.4147	2.1699	3.2196	2.6846	1.7772		5.0607	2.5146	4.6490	4.9758	3.0814	2.5197
H10	3.7762	2.1578	5.0279	1.0947	6.3841	2.5146	2.5146	5.0607	5.0607		7.1847	1.7707	1.7707	6.6321	6.6321
H11	3.7762	5.0279	2.1578	6.3841	1.0947	5.0607	5.0607	2.5146	2.5146	7.1847		6.6321	6.6321	1.7707	1.7707
H12	2.9825	2.1698	4.5857	1.0932	5.7009	3.0814	2.5197	4.9758	4.6490	1.7707	6.6321		1.7701	5.9549	5.6857
H13	2.9825	2.1698	4.5857	1.0932	5.7009	2.5197	3.0814	4.6490	4.9758	1.7707	6.6321	1.7701		5.6857	5.9549
H14	2.9825	4.5857	2.1698	5.7009	1.0932	4.6490	4.9758	2.5197	3.0814	6.6321	1.7707	5.9549	5.6857		1.7701
H15	2.9825	4.5857	2.1698	5.7009	1.0932	4.9758	4.6490	3.0814	2.5197	6.6321	1.7707	5.6857	5.9549	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	109.707	S1	C2	H6	107.970
S1	C2	H7	107.970	S1	C3	C5	109.707
S1	C3	H8	107.970	S1	C3	H9	107.970
C2	S1	C3	99.275	C2	C4	H10	110.134
C2	C4	H12	111.176	C2	C4	H13	111.176
C3	C5	H11	110.134	C3	C5	H14	111.176
C3	C5	H15	111.176	C4	C2	H6	111.176
C4	C2	H7	111.176	C5	C3	H8	111.176
C5	C3	H9	111.176	H6	C2	H7	108.733
H8	C3	H9	108.733	H10	C4	H12	108.061
H10	C4	H13	108.061	H11	C5	H14	108.061
H11	C5	H15	108.061	H12	C4	H13	108.116
H14	C5	H15	108.116

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

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	0.209
2	C	-0.546
3	C	-0.546
4	C	-0.491
5	C	-0.491
6	H	0.195
7	H	0.195
8	H	0.195
9	H	0.195
10	H	0.173
11	H	0.173
12	H	0.185
13	H	0.185
14	H	0.185
15	H	0.185

<r²>	231.732
(<r²>)^1/2	15.223

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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