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	-665.185198
Energy at 298.15K	-665.194761
Nuclear repulsion energy	332.885143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3411	3072	1.82
2	A	3402	3063	0.38
3	A	3372	3037	3.40
4	A	3330	2999	6.96
5	A	3300	2972	30.75
6	A	3289	2962	6.64
7	A	3269	2943	5.84
8	A	3219	2898	27.55
9	A	1656	1491	10.72
10	A	1644	1480	14.28
11	A	1616	1455	31.24
12	A	1611	1450	3.00
13	A	1595	1436	10.43
14	A	1580	1423	10.85
15	A	1524	1372	0.42
16	A	1463	1317	15.96
17	A	1396	1257	1.83
18	A	1233	1110	9.89
19	A	1194	1075	18.25
20	A	1149	1034	7.20
21	A	1131	1019	13.85
22	A	1073	966	8.85
23	A	875	788	12.41
24	A	824	742	0.85
25	A	748	673	2.16
26	A	697	628	2.90
27	A	578	521	4.15
28	A	410	370	6.11
29	A	325	293	51.82
30	A	306	276	46.15
31	A	270	243	6.09
32	A	254	229	2.31
33	A	208	188	4.24
34	A	186	167	1.61
35	A	170	153	0.19
36	A	77	69	4.73

Atom	x (Å)	y (Å)	z (Å)
C1	2.322	0.165	-0.067
H2	2.327	0.268	1.008
H3	3.249	-0.306	-0.371
H4	2.294	1.151	-0.513
C5	1.158	-0.711	-0.524
H6	1.210	-1.709	-0.120
H7	1.049	-0.770	-1.595
C8	-0.853	1.499	-0.696
H9	-0.864	1.354	-1.762
H10	-1.830	1.773	-0.337
H11	-0.116	2.217	-0.385
S12	-0.482	-0.108	0.104
O13	-0.314	0.189	1.719
O14	-1.608	-1.184	-0.452

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0804	1.0828	1.0832	1.5263	2.1795	2.1973	3.5010	3.7999	4.4612	3.2029	2.8227	3.1844	4.1726
H2	1.0804		1.7554	1.7595	2.1617	2.5357	3.0803	3.8123	4.3634	4.6216	3.4221	2.9753	2.7364	4.4412
H3	1.0828	1.7554		1.7484	2.1347	2.4877	2.5595	4.4931	4.6482	5.4882	4.2058	3.7661	4.1601	4.9357
H4	1.0832	1.7595	1.7484		2.1809	3.0840	2.5319	3.1713	3.4020	4.1743	2.6379	3.1103	3.5649	4.5476
C5	1.5263	2.1617	2.1347	2.1809		1.0784	1.0780	2.9924	3.1438	3.8902	3.1960	1.8569	2.8301	2.8071
H6	2.1795	2.5357	2.4877	3.0840	1.0784		1.7563	3.8566	4.0468	4.6271	4.1522	2.3394	3.0504	2.8847
H7	2.1973	3.0803	2.5595	2.5319	1.0780	1.7563		3.0937	2.8629	4.0420	3.4266	2.3809	3.7095	2.9220
C8	3.5010	3.8123	4.4931	3.1713	2.9924	3.8566	3.0937		1.0763	1.0765	1.0755	1.8330	2.7993	2.7976
H9	3.7999	4.3634	4.6482	3.4020	3.1438	4.0468	2.8629	1.0763		1.7724	1.7893	2.4015	3.7119	2.9519
H10	4.4612	4.6216	5.4882	4.1743	3.8902	4.6271	4.0420	1.0765	1.7724		1.7716	2.3563	3.0057	2.9680
H11	3.2029	3.4221	4.2058	2.6379	3.1960	4.1522	3.4266	1.0755	1.7893	1.7716		2.4047	2.9292	3.7150
S12	2.8227	2.9753	3.7661	3.1103	1.8569	2.3394	2.3809	1.8330	2.4015	2.3563	2.4047		1.6507	1.6532
O13	3.1844	2.7364	4.1601	3.5649	2.8301	3.0504	3.7095	2.7993	3.7119	3.0057	2.9292	1.6507		2.8760
O14	4.1726	4.4412	4.9357	4.5476	2.8071	2.8847	2.9220	2.7976	2.9519	2.9680	3.7150	1.6532	2.8760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.468	C1	C5	H7	113.965
C1	C5	S12	112.733	H2	C1	H3	108.476
H2	C1	H4	108.822	H2	C1	C5	110.895
H3	C1	H4	107.640	H3	C1	C5	108.610
H4	C1	C5	112.277	C5	S12	C8	108.383
C5	S12	O13	107.432	C5	S12	O14	106.065
H6	C5	H7	109.069	H6	C5	S12	102.427
H7	C5	S12	105.333	C8	S12	O13	106.824
C8	S12	O14	106.625	H9	C8	H10	110.827
H9	C8	H11	112.514	H9	C8	S12	108.455
H10	C8	H11	110.822	H10	C8	S12	105.179
H11	C8	S12	108.730	O13	S12	O14	121.028

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

using model chemistry: HF/SDD

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	-0.534
2	H	0.250
3	H	0.208
4	H	0.179
5	C	-0.475
6	H	0.283
7	H	0.236
8	C	-0.667
9	H	0.242
10	H	0.288
11	H	0.245
12	S	1.223
13	O	-0.743
14	O	-0.736

	x	y	z	Total
	4.672	3.372	-4.456	7.284
CHELPG
AIM
ESP

	x	y	z
x	8.902	0.097	0.354
y	0.097	8.015	0.327
z	0.354	0.327	8.081

<r²>	208.278
(<r²>)^1/2	14.432

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

using model chemistry: HF/SDD

States and conformations

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