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	-631.832121
Energy at 298.15K	-631.843263
HF Energy	-631.832121
Nuclear repulsion energy	327.825952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3019	23.31
2	A	3141	3014	22.92
3	A	3132	3005	23.12
4	A	3126	2999	28.28
5	A	3122	2996	6.56
6	A	3119	2993	2.36
7	A	3080	2955	7.52
8	A	3076	2951	16.89
9	A	3060	2936	25.46
10	A	3055	2931	23.11
11	A	1547	1485	3.93
12	A	1543	1480	6.24
13	A	1540	1477	1.83
14	A	1539	1476	12.80
15	A	1506	1445	5.92
16	A	1499	1438	3.11
17	A	1442	1384	4.28
18	A	1435	1376	4.73
19	A	1323	1270	0.38
20	A	1296	1243	6.19
21	A	1275	1223	1.91
22	A	1268	1216	0.76
23	A	1094	1049	12.18
24	A	1083	1039	66.07
25	A	1067	1024	23.23
26	A	1057	1014	24.26
27	A	1023	981	2.69
28	A	987	947	0.84
29	A	977	937	7.01
30	A	794	762	9.15
31	A	761	730	7.11
32	A	657	631	19.51
33	A	577	554	6.59
34	A	461	442	4.12
35	A	351	337	1.04
36	A	294	282	2.65
37	A	264	253	1.30
38	A	209	200	2.19
39	A	198	190	4.65
40	A	188	181	4.86
41	A	114	109	1.88
42	A	40	38	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	1.460	0.551
H2	2.172	2.288	0.292
H3	0.716	1.854	1.201
H4	2.074	0.709	1.107
C5	-2.276	0.697	-0.092
H6	-2.618	0.263	-1.038
H7	-3.155	0.846	0.544
H8	-1.848	1.683	-0.301
C9	-1.275	-0.223	0.611
H10	-1.749	-1.164	0.908
H11	-0.853	0.228	1.516
C12	0.933	0.833	-0.721
H13	0.234	1.494	-1.248
S14	0.111	-0.785	-0.447
O15	1.024	-1.602	0.436
H16	1.741	0.586	-1.418

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0954	1.0950	1.0941	3.9096	4.5769	4.6993	3.4653	3.2490	4.1945	2.8287	1.5283	2.2020	2.8239	3.1016	2.1671
H2	1.0954		1.7708	1.7794	4.7402	5.3682	5.5250	4.1084	4.2766	5.2606	3.8590	2.1629	2.5997	3.7733	4.0587	2.4510
H3	1.0950	1.7708		1.7786	3.4591	4.3201	4.0539	2.9764	2.9369	3.9080	2.2813	2.1872	2.5219	3.1700	3.5536	3.0853
H4	1.0941	1.7794	1.7786		4.5121	5.1780	5.2607	4.2786	3.5108	4.2616	2.9936	2.1576	3.0891	2.9149	2.6255	2.5493
C5	3.9096	4.7402	3.4591	4.5121		1.0957	1.0952	1.0951	1.5309	2.1777	2.1985	3.2733	2.8763	2.8328	4.0571	4.2319
H6	4.5769	5.3682	4.3201	5.1780	1.0957		1.7701	1.7755	2.1822	2.5655	3.1054	3.6106	3.1134	2.9832	4.3499	4.3874
H7	4.6993	5.5250	4.0539	5.2607	1.0952	1.7701		1.7677	2.1638	2.4798	2.5745	4.2796	3.8884	3.7834	4.8449	5.2811
H8	3.4653	4.1084	2.9764	4.2786	1.0951	1.7755	1.7677		2.1891	3.0948	2.5316	2.9379	2.2948	3.1545	4.4254	3.9153
C9	3.2490	4.2766	2.9369	3.5108	1.5309	2.1822	2.1638	2.1891		1.0950	1.0955	2.7865	2.9462	1.8325	2.6870	3.7238
H10	4.1945	5.2606	3.9080	4.2616	2.1777	2.5655	2.4798	3.0948	1.0950		1.7639	3.7197	3.9555	2.3327	2.8471	4.5446
H11	2.8287	3.8590	2.2813	2.9936	2.1985	3.1054	2.5745	2.5316	1.0955	1.7639		2.9254	3.2284	2.4103	2.8353	3.9322
C12	1.5283	2.1629	2.1872	2.1576	3.2733	3.6106	4.2796	2.9379	2.7865	3.7197	2.9254		1.0968	1.8355	2.6978	1.0953
H13	2.2020	2.5997	2.5219	3.0891	2.8763	3.1134	3.8884	2.2948	2.9462	3.9555	3.2284	1.0968		2.4188	3.6120	1.7675
S14	2.8239	3.7733	3.1700	2.9149	2.8328	2.9832	3.7834	3.1545	1.8325	2.3327	2.4103	1.8355	2.4188		1.5102	2.3404
O15	3.1016	4.0587	3.5536	2.6255	4.0571	4.3499	4.8449	4.4254	2.6870	2.8471	2.8353	2.6978	3.6120	1.5102		2.9561
H16	2.1671	2.4510	3.0853	2.5493	4.2319	4.3874	5.2811	3.9153	3.7238	4.5446	3.9322	1.0953	1.7675	2.3404	2.9561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.004	C1	C12	S14	113.867
C1	C12	H16	110.286	H2	C1	H3	107.884
H2	C1	H4	108.722	H2	C1	C12	109.958
H3	C1	H4	108.676	H3	C1	C12	111.911
H4	C1	C12	109.616	C5	C9	H10	110.965
C5	C9	H11	112.604	C5	C9	S14	114.455
H6	C5	H7	107.784	H6	C5	H8	108.278
H6	C5	C9	111.280	H7	C5	H8	107.619
H7	C5	C9	109.850	H8	C5	C9	111.872
C9	S14	C12	98.870	C9	S14	O15	106.595
H10	C9	H11	107.261	H10	C9	S14	102.729
H11	C9	S14	108.156	C12	S14	O15	107.078
H13	C12	S14	108.516	H13	C12	H16	107.471
S14	C12	H16	103.064

All results from a given calculation for C₄H₁₀OS (Diethyl sulfoxide)

using model chemistry: TPSSh/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	-0.494
2	H	0.174
3	H	0.163
4	H	0.210
5	C	-0.504
6	H	0.181
7	H	0.182
8	H	0.171
9	C	-0.495
10	H	0.207
11	H	0.203
12	C	-0.500
13	H	0.184
14	S	0.755
15	O	-0.640
16	H	0.203

	x	y	z	Total
	-2.047	3.310	-0.731	3.960
CHELPG
AIM
ESP

	x	y	z
x	10.810	0.013	-0.317
y	0.013	9.644	-0.276
z	-0.317	-0.276	8.142

<r²>	226.055
(<r²>)^1/2	15.035

All results from a given calculation for C4H10OS (Diethyl sulfoxide)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₄H₁₀OS (Diethyl sulfoxide)