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	-667.620142
Energy at 298.15K	-667.630065
Nuclear repulsion energy	347.762605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3081	0.93
2	A	3190	3077	0.79
3	A	3159	3047	7.22
4	A	3141	3030	1.84
5	A	3130	3019	12.59
6	A	3079	2970	4.02
7	A	3069	2960	1.98
8	A	3055	2947	15.82
9	A	1471	1419	6.27
10	A	1468	1416	8.68
11	A	1428	1378	8.56
12	A	1420	1370	2.84
13	A	1416	1366	4.80
14	A	1385	1336	2.76
15	A	1300	1254	18.32
16	A	1277	1232	43.12
17	A	1253	1209	118.41
18	A	1234	1190	59.22
19	A	1091	1052	123.97
20	A	1078	1040	4.49
21	A	1036	1000	17.75
22	A	979	945	3.51
23	A	942	909	30.00
24	A	929	896	0.99
25	A	778	750	39.93
26	A	707	682	21.07
27	A	629	606	9.74
28	A	464	448	17.44
29	A	421	406	29.74
30	A	379	366	7.75
31	A	299	288	0.94
32	A	270	260	1.56
33	A	214	206	2.20
34	A	199	192	0.70
35	A	174	168	0.16
36	A	79	76	2.59

Atom	x (Å)	y (Å)	z (Å)
C1	2.283	0.167	0.041
H2	2.260	0.017	1.127
H3	3.233	-0.228	-0.344
H4	2.265	1.245	-0.167
C5	1.128	-0.560	-0.624
H6	1.173	-1.646	-0.469
H7	1.047	-0.370	-1.702
C8	-0.764	1.588	-0.341
H9	-0.733	1.701	-1.430
H10	-1.762	1.823	0.044
H11	-0.006	2.198	0.162
S12	-0.500	-0.148	0.075
O13	-0.408	-0.246	1.559
O14	-1.512	-0.947	-0.669

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0963	1.0982	1.0979	1.5183	2.1863	2.2040	3.3836	3.6901	4.3710	3.0627	2.8010	3.1174	4.0189
H2	1.0963		1.7804	1.7837	2.1633	2.5484	3.1027	3.7102	4.2818	4.5400	3.2899	2.9580	2.7157	4.2877
H3	1.0982	1.7804		1.7710	2.1495	2.5043	2.5780	4.3897	4.5421	5.4133	4.0781	3.7571	4.1085	4.8106
H4	1.0979	1.7837	1.7710		2.1813	3.1050	2.5399	3.0529	3.2854	4.0737	2.4849	3.1053	3.5139	4.3960
C5	1.5183	2.1633	2.1495	2.1813		1.0983	1.0977	2.8759	3.0372	3.8043	3.0834	1.8187	2.6876	2.6690
H6	2.1863	2.5484	2.5043	3.1050	1.0983		1.7788	3.7717	3.9699	4.5725	4.0698	2.3104	2.9278	2.7820
H7	2.2040	3.1027	2.5780	2.5399	1.0977	1.7788		2.9942	2.7447	3.9681	3.3435	2.3665	3.5731	2.8195
C8	3.3836	3.7102	4.3897	3.0529	2.8759	3.7717	2.9942		1.0951	1.0954	1.0947	1.8047	2.6648	2.6637
H9	3.6901	4.2818	4.5421	3.2854	3.0372	3.9699	2.7447	1.0951		1.8011	1.8192	2.3956	3.5820	2.8633
H10	4.3710	4.5400	5.4133	4.0737	3.8043	4.5725	3.9681	1.0954	1.8011		1.7994	2.3404	2.8999	2.8706
H11	3.0627	3.2899	4.0781	2.4849	3.0834	4.0698	3.3435	1.0947	1.8192	1.7994		2.3988	2.8437	3.5845
S12	2.8010	2.9580	3.7571	3.1053	1.8187	2.3104	2.3665	1.8047	2.3956	2.3404	2.3988		1.4897	1.4891
O13	3.1174	2.7157	4.1085	3.5139	2.6876	2.9278	3.5731	2.6648	3.5820	2.8999	2.8437	1.4897		2.5832
O14	4.0189	4.2877	4.8106	4.3960	2.6690	2.7820	2.8195	2.6637	2.8633	2.8706	3.5845	1.4891	2.5832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.355	C1	C5	H7	113.840
C1	C5	S12	113.842	H2	C1	H3	108.445
H2	C1	H4	108.762	H2	C1	C5	110.626
H3	C1	H4	107.498	H3	C1	C5	109.422
H4	C1	C5	111.976	C5	S12	C8	105.061
C5	S12	O13	108.239	C5	S12	O14	107.162
H6	C5	H7	108.192	H6	C5	S12	101.905
H7	C5	S12	105.805	C8	S12	O13	107.586
C8	S12	O14	107.551	H9	C8	H10	110.621
H9	C8	H11	112.352	H9	C8	S12	108.935
H10	C8	H11	110.499	H10	C8	S12	104.960
H11	C8	S12	109.189	O13	S12	O14	120.265

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

using model chemistry: B3PW91/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	0.535
2	H	-0.098
3	H	-0.142
4	H	-0.173
5	C	0.241
6	H	-0.136
7	H	-0.186
8	C	0.227
9	H	-0.072
10	H	-0.059
11	H	-0.050
12	S	1.775
13	O	-0.939
14	O	-0.923

	x	y	z	Total
	3.368	2.934	-2.282	5.015
CHELPG
AIM
ESP

	x	y	z
x	10.879	-0.140	0.101
y	-0.140	9.810	0.044
z	0.101	0.044	9.294

<r²>	194.438
(<r²>)^1/2	13.944

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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