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	-665.496889
Energy at 298.15K	-665.507497
Nuclear repulsion energy	357.232188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3313	3000	4.08
2	A	3301	2989	2.21
3	A	3282	2972	14.60
4	A	3261	2953	6.17
5	A	3246	2939	21.84
6	A	3209	2906	3.95
7	A	3204	2901	2.22
8	A	3185	2884	21.62
9	A	1621	1468	5.66
10	A	1616	1463	6.27
11	A	1581	1432	4.28
12	A	1576	1427	2.13
13	A	1569	1421	1.96
14	A	1539	1394	2.73
15	A	1490	1349	81.60
16	A	1484	1344	187.46
17	A	1441	1305	23.33
18	A	1369	1240	7.55
19	A	1275	1155	186.70
20	A	1160	1050	0.59
21	A	1155	1045	6.78
22	A	1066	965	35.88
23	A	1052	953	5.22
24	A	1038	940	16.45
25	A	869	787	61.30
26	A	796	721	9.66
27	A	730	661	13.05
28	A	560	507	32.35
29	A	497	450	46.65
30	A	439	398	6.22
31	A	345	313	0.76
32	A	308	279	2.05
33	A	239	216	2.14
34	A	227	205	0.88
35	A	203	184	0.31
36	A	91	82	2.70

Atom	x (Å)	y (Å)	z (Å)
C1	2.268	0.186	0.061
H2	2.262	-0.008	1.126
H3	3.202	-0.180	-0.352
H4	2.239	1.260	-0.095
C5	1.101	-0.520	-0.621
H6	1.172	-1.597	-0.507
H7	1.043	-0.305	-1.681
C8	-0.789	1.551	-0.295
H9	-0.764	1.705	-1.365
H10	-1.780	1.764	0.085
H11	-0.062	2.171	0.211
S12	-0.495	-0.155	0.070
O13	-0.413	-0.289	1.478
O14	-1.446	-0.915	-0.654

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0825	1.0845	1.0849	1.5251	2.1689	2.1861	3.3667	3.6793	4.3449	3.0642	2.7847	3.0699	3.9404
H2	1.0825		1.7605	1.7601	2.1587	2.5259	3.0749	3.7086	4.2774	4.5341	3.3139	2.9562	2.7125	4.2125
H3	1.0845	1.7605		1.7507	2.1447	2.4801	2.5379	4.3499	4.5062	5.3652	4.0610	3.7211	4.0534	4.7158
H4	1.0849	1.7601	1.7507		2.1764	3.0766	2.5284	3.0479	3.2908	4.0542	2.4933	3.0827	3.4504	4.3156
C5	1.5251	2.1587	2.1447	2.1764		1.0849	1.0839	2.8227	2.9975	3.7436	3.0470	1.7773	2.5984	2.5785
H6	2.1689	2.5259	2.4801	3.0766	1.0849		1.7503	3.7146	3.9224	4.5120	4.0288	2.2785	2.8576	2.7098
H7	2.1861	3.0749	2.5379	2.5284	1.0839	1.7503		2.9533	2.7213	3.9201	3.3060	2.3356	3.4790	2.7615
C8	3.3667	3.7086	4.3499	3.0479	2.8227	3.7146	2.9533		1.0816	1.0826	1.0807	1.7692	2.5827	2.5779
H9	3.6793	4.2774	4.5062	3.2908	2.9975	3.9224	2.7213	1.0816		1.7712	1.7874	2.3645	3.4905	2.7995
H10	4.3449	4.5341	5.3652	4.0542	3.7436	4.5120	3.9201	1.0826	1.7712		1.7701	2.3093	2.8327	2.7992
H11	3.0642	3.3139	4.0610	2.4933	3.0470	4.0288	3.3060	1.0807	1.7874	1.7701		2.3700	2.7890	3.4914
S12	2.7847	2.9562	3.7211	3.0827	1.7773	2.2785	2.3356	1.7692	2.3645	2.3093	2.3700		1.4173	1.4167
O13	3.0699	2.7125	4.0534	3.4504	2.5984	2.8576	3.4790	2.5827	3.4905	2.8327	2.7890	1.4173		2.4512
O14	3.9404	4.2125	4.7158	4.3156	2.5785	2.7098	2.7615	2.5779	2.7995	2.7992	3.4914	1.4167	2.4512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.286	C1	C5	H7	112.745
C1	C5	S12	114.753	H2	C1	H3	108.665
H2	C1	H4	108.602	H2	C1	C5	110.612
H3	C1	H4	107.602	H3	C1	C5	109.372
H4	C1	C5	111.890	C5	S12	C8	105.483
C5	S12	O13	108.331	C5	S12	O14	107.128
H6	C5	H7	107.616	H6	C5	S12	102.822
H7	C5	S12	106.923	C8	S12	O13	107.785
C8	S12	O14	107.515	H9	C8	H10	109.852
H9	C8	H11	111.503	H9	C8	S12	109.712
H10	C8	H11	109.823	H10	C8	S12	105.610
H11	C8	S12	110.174	O13	S12	O14	119.745

All results from a given calculation for C₃H₈O₂S ((Methylsulfonyl)ethane)

using model chemistry: HF/6-31G(2df,p)

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	C	-0.447
2	H	0.183
3	H	0.157
4	H	0.142
5	C	-0.354
6	H	0.191
7	H	0.169
8	C	-0.541
9	H	0.179
10	H	0.203
11	H	0.182
12	S	0.844
13	O	-0.456
14	O	-0.454

	x	y	z	Total
	3.127	2.929	-2.143	4.790
CHELPG
AIM
ESP

	x	y	z
x	8.291	-0.199	0.013
y	-0.199	7.521	0.022
z	0.013	0.022	7.110

<r²>	187.474
(<r²>)^1/2	13.692

All results from a given calculation for C3H8O2S ((Methylsulfonyl)ethane)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₈O₂S ((Methylsulfonyl)ethane)