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	-665.604599
Energy at 298.15K	-665.615291
Nuclear repulsion energy	358.124848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3299	2997	3.72
2	A	3286	2985	2.57
3	A	3264	2966	16.28
4	A	3244	2948	5.00
5	A	3229	2934	24.01
6	A	3198	2906	2.53
7	A	3195	2903	2.89
8	A	3175	2885	21.85
9	A	1623	1474	6.57
10	A	1617	1469	6.76
11	A	1585	1440	5.65
12	A	1580	1435	2.28
13	A	1573	1429	2.52
14	A	1542	1401	1.90
15	A	1494	1357	36.87
16	A	1483	1348	265.33
17	A	1446	1314	33.72
18	A	1374	1248	8.57
19	A	1282	1165	202.55
20	A	1164	1058	1.49
21	A	1159	1053	5.29
22	A	1069	971	35.13
23	A	1059	963	4.03
24	A	1042	947	14.94
25	A	872	792	59.54
26	A	800	727	9.41
27	A	733	666	13.08
28	A	568	516	33.44
29	A	505	459	47.71
30	A	445	405	5.93
31	A	354	322	0.72
32	A	311	283	2.19
33	A	244	222	1.79
34	A	229	208	0.82
35	A	211	192	0.61
36	A	95	86	2.74

Atom	x (Å)	y (Å)	z (Å)
C1	2.267	0.186	0.064
H2	2.271	-0.009	1.126
H3	3.196	-0.177	-0.357
H4	2.234	1.257	-0.091
C5	1.100	-0.523	-0.612
H6	1.170	-1.597	-0.493
H7	1.043	-0.314	-1.672
C8	-0.781	1.550	-0.290
H9	-0.749	1.707	-1.358
H10	-1.772	1.763	0.084
H11	-0.056	2.163	0.222
S12	-0.495	-0.154	0.068
O13	-0.426	-0.296	1.471
O14	-1.442	-0.906	-0.661

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0805	1.0825	1.0828	1.5231	2.1660	2.1819	3.3576	3.6643	4.3361	3.0547	2.7823	3.0767	3.9333
H2	1.0805		1.7558	1.7568	2.1581	2.5215	3.0715	3.7079	4.2700	4.5359	3.3091	2.9650	2.7343	4.2171
H3	1.0825	1.7558		1.7469	2.1399	2.4782	2.5273	4.3363	4.4850	5.3520	4.0484	3.7153	4.0591	4.7048
H4	1.0828	1.7568	1.7469		2.1737	3.0724	2.5271	3.0359	3.2720	4.0422	2.4833	3.0762	3.4543	4.3032
C5	1.5231	2.1581	2.1399	2.1737		1.0832	1.0821	2.8171	2.9907	3.7362	3.0407	1.7724	2.5924	2.5710
H6	2.1660	2.5215	2.4782	3.0724	1.0832		1.7474	3.7078	3.9170	4.5034	4.0191	2.2735	2.8458	2.7066
H7	2.1819	3.0715	2.5273	2.5271	1.0821	1.7474		2.9511	2.7187	3.9143	3.3063	2.3274	3.4698	2.7472
C8	3.3576	3.7079	4.3363	3.0359	2.8171	3.7078	2.9511		1.0797	1.0807	1.0787	1.7637	2.5754	2.5702
H9	3.6643	4.2700	4.4850	3.2720	2.9907	3.9170	2.7187	1.0797		1.7686	1.7844	2.3571	3.4808	2.7915
H10	4.3361	4.5359	5.3520	4.0422	3.7362	4.5034	3.9143	1.0807	1.7686		1.7671	2.3036	2.8243	2.7912
H11	3.0547	3.3091	4.0484	2.4833	3.0407	4.0191	3.3063	1.0787	1.7844	1.7671		2.3628	2.7826	3.4814
S12	2.7823	2.9650	3.7153	3.0762	1.7724	2.2735	2.3274	1.7637	2.3571	2.3036	2.3628		1.4124	1.4121
O13	3.0767	2.7343	4.0591	3.4543	2.5924	2.8458	3.4698	2.5754	3.4808	2.8243	2.7826	1.4124		2.4391
O14	3.9333	4.2171	4.7048	4.3032	2.5710	2.7066	2.7472	2.5702	2.7915	2.7912	3.4814	1.4121	2.4391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.301	C1	C5	H7	112.662
C1	C5	S12	114.983	H2	C1	H3	108.534
H2	C1	H4	108.603	H2	C1	C5	110.828
H3	C1	H4	107.563	H3	C1	C5	109.254
H4	C1	C5	111.948	C5	S12	C8	105.626
C5	S12	O13	108.446	C5	S12	O14	107.132
H6	C5	H7	107.606	H6	C5	S12	102.852
H7	C5	S12	106.735	C8	S12	O13	107.855
C8	S12	O14	107.543	H9	C8	H10	109.896
H9	C8	H11	111.530	H9	C8	S12	109.636
H10	C8	H11	109.844	H10	C8	S12	105.651
H11	C8	S12	110.117	O13	S12	O14	119.436

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.214
2	H	0.164
3	H	0.134
4	H	0.136
5	C	-0.285
6	H	0.136
7	H	0.157
8	C	-0.321
9	H	0.167
10	H	0.151
11	H	0.164
12	S	0.975
13	O	-0.646
14	O	-0.719

	x	y	z	Total
	3.330	3.078	-2.198	5.039
CHELPG
AIM
ESP

	x	y	z
x	9.242	-0.165	0.051
y	-0.165	8.427	0.038
z	0.051	0.038	7.946

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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