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	-667.567906
Energy at 298.15K	-667.577815
HF Energy	-667.567906
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3077	3.89
2	A	3136	3075	2.88
3	A	3107	3046	13.88
4	A	3085	3025	8.99
5	A	3073	3013	15.25
6	A	3029	2969	2.38
7	A	3026	2967	7.65
8	A	3009	2950	21.43
9	A	1505	1476	6.88
10	A	1499	1470	8.06
11	A	1463	1434	9.17
12	A	1460	1431	4.28
13	A	1453	1425	2.55
14	A	1409	1381	2.30
15	A	1336	1310	11.46
16	A	1302	1277	61.65
17	A	1271	1246	92.55
18	A	1251	1227	31.22
19	A	1101	1079	118.54
20	A	1065	1044	1.35
21	A	1041	1020	27.51
22	A	976	957	3.76
23	A	959	940	20.02
24	A	953	934	8.67
25	A	784	769	37.00
26	A	693	680	46.09
27	A	605	593	14.32
28	A	473	463	15.10
29	A	417	408	21.37
30	A	380	373	7.02
31	A	299	293	1.09
32	A	273	267	1.16
33	A	226	222	1.83
34	A	205	201	0.93
35	A	196	192	0.15
36	A	72	71	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	2.289	0.156	0.053
H2	2.271	-0.058	1.128
H3	3.242	-0.204	-0.361
H4	2.254	1.245	-0.088
C5	1.128	-0.543	-0.649
H6	1.186	-1.636	-0.550
H7	1.056	-0.302	-1.718
C8	-0.747	1.608	-0.306
H9	-0.727	1.747	-1.393
H10	-1.734	1.869	0.092
H11	0.029	2.201	0.189
S12	-0.511	-0.157	0.077
O13	-0.407	-0.288	1.549
O14	-1.521	-0.921	-0.689

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0969	1.0991	1.0989	1.5265	2.1893	2.2058	3.3843	3.7041	4.3727	3.0507	2.8172	3.1155	4.0280
H2	1.0969		1.7836	1.7826	2.1684	2.5471	3.1046	3.7339	4.3135	4.5638	3.3181	2.9755	2.7212	4.2927
H3	1.0991	1.7836		1.7750	2.1602	2.5125	2.5745	4.3811	4.5413	5.4091	4.0504	3.7779	4.1194	4.8271
H4	1.0989	1.7826	1.7750		2.1869	3.1078	2.5467	3.0305	3.2928	4.0404	2.4370	3.1043	3.4802	4.3935
C5	1.5265	2.1684	2.1602	2.1869		1.0989	1.0986	2.8738	3.0400	3.8153	3.0723	1.8330	2.6928	2.6754
H6	2.1893	2.5471	2.5125	3.1078	1.0989		1.7783	3.7841	3.9774	4.6071	4.0753	2.3365	2.9603	2.8029
H7	2.2058	3.1046	2.5745	2.5467	1.0986	1.7783		2.9813	2.7354	3.9711	3.3096	2.3869	3.5796	2.8427
C8	3.3843	3.7339	4.3811	3.0305	2.8738	3.7841	2.9813		1.0958	1.0959	1.0953	1.8216	2.6739	2.6723
H9	3.7041	4.3135	4.5413	3.2928	3.0400	3.9774	2.7354	1.0958		1.7981	1.8115	2.4158	3.5914	2.8716
H10	4.3727	4.5638	5.4091	4.0404	3.8153	4.6071	3.9711	1.0959	1.7981		1.7967	2.3670	2.9213	2.9053
H11	3.0507	3.3181	4.0504	2.4370	3.0723	4.0753	3.3096	1.0953	1.8115	1.7967		2.4216	2.8691	3.5945
S12	2.8172	2.9755	3.7779	3.1043	1.8330	2.3365	2.3869	1.8216	2.4158	2.3670	2.4216		1.4811	1.4802
O13	3.1155	2.7212	4.1194	3.4802	2.6928	2.9603	3.5796	2.6739	3.5914	2.9213	2.8691	1.4811		2.5786
O14	4.0280	4.2927	4.8271	4.3935	2.6754	2.8029	2.8427	2.6723	2.8716	2.9053	3.5945	1.4802	2.5786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.671	C1	C5	H7	113.011
C1	C5	S12	114.229	H2	C1	H3	108.590
H2	C1	H4	108.511	H2	C1	C5	110.406
H3	C1	H4	107.643	H3	C1	C5	109.793
H4	C1	C5	111.802	C5	S12	C8	104.065
C5	S12	O13	108.290	C5	S12	O14	107.284
H6	C5	H7	107.619	H6	C5	S12	102.905
H7	C5	S12	106.696	C8	S12	O13	107.585
C8	S12	O14	107.526	H9	C8	H10	109.937
H9	C8	H11	111.325	H9	C8	S12	109.647
H10	C8	H11	109.819	H10	C8	S12	105.868
H11	C8	S12	110.100	O13	S12	O14	120.868

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

using model chemistry: B97D3/6-31G*

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	-0.478
2	H	0.200
3	H	0.172
4	H	0.161
5	C	-0.464
6	H	0.215
7	H	0.192
8	C	-0.643
9	H	0.199
10	H	0.225
11	H	0.202
12	S	1.034
13	O	-0.510
14	O	-0.505

	x	y	z	Total
	3.043	2.695	-2.024	4.541
CHELPG
AIM
ESP

	x	y	z
x	9.116	-0.193	0.066
y	-0.193	8.076	0.032
z	0.066	0.032	7.713

<r²>	194.696
(<r²>)^1/2	13.953

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

using model chemistry: B97D3/6-31G*

States and conformations

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