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	-631.745679
Energy at 298.15K	-631.757058
Nuclear repulsion energy	331.061880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3023	14.72
2	A	3154	3017	15.73
3	A	3146	3010	23.77
4	A	3145	3009	3.56
5	A	3139	3002	6.08
6	A	3134	2998	2.34
7	A	3093	2959	5.75
8	A	3084	2951	12.68
9	A	3064	2931	18.39
10	A	3062	2929	24.14
11	A	1504	1439	2.02
12	A	1502	1436	9.62
13	A	1499	1434	3.95
14	A	1495	1430	12.63
15	A	1475	1411	11.16
16	A	1453	1390	7.66
17	A	1412	1350	7.86
18	A	1403	1342	7.53
19	A	1307	1250	0.27
20	A	1282	1227	2.69
21	A	1255	1201	1.77
22	A	1246	1192	0.46
23	A	1090	1043	28.23
24	A	1084	1037	98.18
25	A	1073	1026	28.13
26	A	1060	1014	4.08
27	A	1019	975	3.92
28	A	994	951	2.89
29	A	977	934	9.96
30	A	792	757	8.27
31	A	755	723	11.00
32	A	682	652	16.27
33	A	603	577	6.42
34	A	465	445	5.19
35	A	365	349	1.57
36	A	306	293	4.72
37	A	288	276	0.63
38	A	219	210	1.01
39	A	216	207	5.67
40	A	192	184	5.08
41	A	133	127	2.75
42	A	63	60	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.315	1.557	0.558
H2	1.985	2.391	0.335
H3	0.454	1.959	1.096
H4	1.844	0.859	1.213
C5	-2.239	0.628	-0.101
H6	-2.525	0.256	-1.090
H7	-3.152	0.714	0.493
H8	-1.831	1.634	-0.220
C9	-1.260	-0.307	0.586
H10	-1.725	-1.264	0.834
H11	-0.846	0.104	1.510
C12	0.910	0.854	-0.723
H13	0.215	1.432	-1.339
S14	0.164	-0.799	-0.450
O15	1.103	-1.540	0.474
H16	1.783	0.626	-1.340

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0926	1.0928	1.0931	3.7326	4.3766	4.5467	3.2416	3.1790	4.1567	2.7728	1.5156	2.1966	2.8087	3.1055	2.1643
H2	1.0926		1.7636	1.7709	4.5985	5.1896	5.4064	3.9297	4.2275	5.2320	3.8242	2.1535	2.6191	3.7559	4.0314	2.4416
H3	1.0928	1.7636		1.7759	3.2343	4.0687	3.8624	2.6568	2.8866	3.8994	2.3025	2.1766	2.5035	3.1750	3.6130	3.0785
H4	1.0931	1.7709	1.7759		4.2953	4.9750	5.0492	4.0190	3.3740	4.1697	2.8092	2.1492	3.0813	2.8871	2.6176	2.5640
C5	3.7326	4.5985	3.2343	4.2953		1.0937	1.0926	1.0926	1.5181	2.1721	2.1936	3.2176	2.8635	2.8161	4.0250	4.2084
H6	4.3766	5.1896	4.0687	4.9750	1.0937		1.7624	1.7710	2.1739	2.5793	3.0986	3.5059	2.9918	2.9586	4.3402	4.3313
H7	4.5467	5.4064	3.8624	5.0492	1.0926	1.7624		1.7610	2.1517	2.4625	2.5930	4.2420	3.8994	3.7645	4.8150	5.2649
H8	3.2416	3.9297	2.6568	4.0190	1.0926	1.7710	1.7610		2.1777	3.0856	2.5106	2.8931	2.3400	3.1541	4.3777	3.9149
C9	3.1790	4.2275	2.8866	3.3740	1.5181	2.1739	2.1517	2.1777		1.0928	1.0929	2.7873	2.9839	1.8284	2.6677	3.7199
H10	4.1567	5.2320	3.8994	4.1697	2.1721	2.5793	2.4625	3.0856	1.0928		1.7613	3.7221	3.9691	2.3313	2.8641	4.5393
H11	2.7728	3.8242	2.3025	2.8092	2.1936	3.0986	2.5930	2.5106	1.0929	1.7613		2.9379	3.3175	2.3830	2.7524	3.9122
C12	1.5156	2.1535	2.1766	2.1492	3.2176	3.5059	4.2420	2.8931	2.7873	3.7221	2.9379		1.0939	1.8337	2.6843	1.0932
H13	2.1966	2.6191	2.5035	3.0813	2.8635	2.9918	3.8994	2.3400	2.9839	3.9691	3.3175	1.0939		2.4015	3.5934	1.7632
S14	2.8087	3.7559	3.1750	2.8871	2.8161	2.9586	3.7645	3.1541	1.8284	2.3313	2.3830	1.8337	2.4015		1.5124	2.3328
O15	3.1055	4.0314	3.6130	2.6176	4.0250	4.3402	4.8150	4.3777	2.6677	2.8641	2.7524	2.6843	3.5934	1.5124		2.9065
H16	2.1643	2.4416	3.0785	2.5640	4.2084	4.3313	5.2649	3.9149	3.7199	4.5393	3.9122	1.0932	1.7632	2.3328	2.9065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.667	C1	C12	S14	113.644
C1	C12	H16	111.081	H2	C1	H3	107.606
H2	C1	H4	108.229	H2	C1	C12	110.251
H3	C1	H4	108.667	H3	C1	C12	112.099
H4	C1	C12	109.880	C5	C9	H10	111.558
C5	C9	H11	113.301	C5	C9	S14	114.280
H6	C5	H7	107.436	H6	C5	H8	108.202
H6	C5	C9	111.647	H7	C5	H8	107.391
H7	C5	C9	109.945	H8	C5	C9	112.020
C9	S14	C12	99.124	C9	S14	O15	105.591
H10	C9	H11	107.376	H10	C9	S14	102.987
H11	C9	S14	106.590	C12	S14	O15	106.289
H13	C12	S14	107.522	H13	C12	H16	107.447
S14	C12	H16	102.742

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

using model chemistry: B1B95/6-31+G**

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	-0.519
2	H	0.172
3	H	0.159
4	H	0.213
5	C	-0.528
6	H	0.177
7	H	0.179
8	H	0.167
9	C	-0.408
10	H	0.207
11	H	0.211
12	C	-0.428
13	H	0.185
14	S	0.714
15	O	-0.709
16	H	0.208

	x	y	z	Total
	-2.558	3.521	-1.055	4.478
CHELPG
AIM
ESP

	x	y	z
x	11.656	-0.082	-0.087
y	-0.082	10.847	-0.348
z	-0.087	-0.348	9.388

<r²>	220.110
(<r²>)^1/2	14.836

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

using model chemistry: B1B95/6-31+G**

States and conformations

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