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	-667.678249
Energy at 298.15K	-667.688303
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3083	0.72
2	A	3212	3077	0.87
3	A	3182	3048	6.37
4	A	3166	3033	3.29
5	A	3156	3023	10.14
6	A	3101	2971	3.91
7	A	3091	2960	2.30
8	A	3079	2949	14.87
9	A	1485	1423	6.74
10	A	1473	1411	8.17
11	A	1433	1372	10.51
12	A	1427	1367	0.50
13	A	1418	1359	4.94
14	A	1387	1329	1.65
15	A	1307	1252	22.71
16	A	1289	1235	124.15
17	A	1268	1215	84.83
18	A	1238	1186	16.44
19	A	1107	1061	137.20
20	A	1089	1043	1.65
21	A	1042	998	9.32
22	A	983	941	2.49
23	A	949	909	27.07
24	A	932	893	5.49
25	A	786	753	46.37
26	A	717	687	14.24
27	A	645	618	9.38
28	A	469	450	18.86
29	A	425	407	31.87
30	A	384	367	7.52
31	A	310	297	0.64
32	A	271	260	1.38
33	A	256	245	3.82
34	A	201	192	0.76
35	A	178	171	0.34
36	A	83	80	2.41

Atom	x (Å)	y (Å)	z (Å)
C1	2.261	0.160	0.037
H2	2.224	0.019	1.120
H3	3.211	-0.237	-0.335
H4	2.244	1.233	-0.179
C5	1.112	-0.566	-0.628
H6	1.154	-1.649	-0.469
H7	1.030	-0.380	-1.703
C8	-0.745	1.580	-0.340
H9	-0.725	1.690	-1.426
H10	-1.733	1.827	0.054
H11	0.023	2.179	0.153
S12	-0.496	-0.146	0.075
O13	-0.390	-0.240	1.551
O14	-1.518	-0.934	-0.654

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0934	1.0948	1.0949	1.5134	2.1802	2.1991	3.3458	3.6599	4.3283	3.0166	2.7749	3.0788	3.9943
H2	1.0934		1.7772	1.7789	2.1529	2.5399	3.0916	3.6583	4.2392	4.4795	3.2323	2.9190	2.6613	4.2491
H3	1.0948	1.7772		1.7666	2.1454	2.4987	2.5793	4.3534	4.5160	5.3721	4.0300	3.7316	4.0649	4.7908
H4	1.0949	1.7789	1.7666		2.1728	3.0949	2.5298	3.0132	3.2522	4.0283	2.4368	3.0786	3.4785	4.3674
C5	1.5134	2.1529	2.1454	2.1728		1.0952	1.0945	2.8523	3.0162	3.7795	3.0549	1.8047	2.6659	2.6552
H6	2.1802	2.5399	2.4987	3.0949	1.0952		1.7745	3.7482	3.9486	4.5487	4.0400	2.2978	2.9066	2.7720
H7	2.1991	3.0916	2.5793	2.5298	1.0945	1.7745		2.9747	2.7271	3.9485	3.3179	2.3550	3.5529	2.8103
C8	3.3458	3.6583	4.3534	3.0132	2.8523	3.7482	2.9747		1.0920	1.0923	1.0917	1.7924	2.6483	2.6490
H9	3.6599	4.2392	4.5160	3.2522	3.0162	3.9486	2.7271	1.0920		1.7963	1.8146	2.3821	3.5634	2.8478
H10	4.3283	4.4795	5.3721	4.0283	3.7795	4.5487	3.9485	1.0923	1.7963		1.7945	2.3283	2.8840	2.8581
H11	3.0166	3.2323	4.0300	2.4368	3.0549	4.0400	3.3179	1.0917	1.8146	1.7945		2.3840	2.8246	3.5665
S12	2.7749	2.9190	3.7316	3.0786	1.8047	2.2978	2.3550	1.7924	2.3821	2.3283	2.3840		1.4827	1.4816
O13	3.0788	2.6613	4.0649	3.4785	2.6659	2.9066	3.5529	2.6483	3.5634	2.8840	2.8246	1.4827		2.5718
O14	3.9943	4.2491	4.7908	4.3674	2.6552	2.7720	2.8103	2.6490	2.8478	2.8581	3.5665	1.4816	2.5718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.410	C1	C5	H7	114.012
C1	C5	S12	113.208	H2	C1	H3	108.619
H2	C1	H4	108.769	H2	C1	C5	110.321
H3	C1	H4	107.573	H3	C1	C5	109.641
H4	C1	C5	111.826	C5	S12	C8	104.921
C5	S12	O13	107.977	C5	S12	O14	107.384
H6	C5	H7	108.271	H6	C5	S12	102.023
H7	C5	S12	106.034	C8	S12	O13	107.547
C8	S12	O14	107.640	H9	C8	H10	110.644
H9	C8	H11	112.394	H9	C8	S12	108.922
H10	C8	H11	110.496	H10	C8	S12	105.023
H11	C8	S12	109.074	O13	S12	O14	120.362

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.702
2	H	-0.148
3	H	-0.181
4	H	-0.231
5	C	0.359
6	H	-0.175
7	H	-0.234
8	C	0.408
9	H	-0.112
10	H	-0.093
11	H	-0.100
12	S	1.662
13	O	-0.936
14	O	-0.921

	x	y	z	Total
	3.353	2.900	-2.311	4.999
CHELPG
AIM
ESP

	x	y	z
x	10.705	-0.129	0.104
y	-0.129	9.680	0.045
z	0.104	0.045	9.171

<r²>	191.981
(<r²>)^1/2	13.856

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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