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	-631.564442
Energy at 298.15K	-631.574955
Nuclear repulsion energy	311.557857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3076	14.79
2	A	3093	3070	18.82
3	A	3045	3022	22.12
4	A	3044	3021	23.24
5	A	3035	3012	23.11
6	A	3028	3005	9.43
7	A	3023	3000	3.65
8	A	3018	2995	11.04
9	A	2969	2946	25.98
10	A	2946	2924	24.75
11	A	1513	1502	11.14
12	A	1505	1494	6.10
13	A	1502	1491	10.52
14	A	1497	1486	11.00
15	A	1477	1466	3.05
16	A	1469	1458	1.94
17	A	1424	1414	23.03
18	A	1422	1411	2.17
19	A	1248	1239	4.35
20	A	1239	1230	10.01
21	A	1238	1229	2.83
22	A	1215	1206	15.62
23	A	1051	1043	8.69
24	A	1047	1039	6.30
25	A	1016	1009	0.83
26	A	993	985	7.64
27	A	971	964	2.45
28	A	968	960	6.68
29	A	805	799	40.96
30	A	787	781	3.89
31	A	764	758	5.54
32	A	522	518	8.60
33	A	438	435	2.19
34	A	417	414	3.22
35	A	300	297	0.30
36	A	241	239	1.45
37	A	225	223	4.98
38	A	185	184	3.88
39	A	175	173	4.66
40	A	154	152	2.30
41	A	92	91	3.17
42	A	53	53	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.949	-1.136	0.567
H2	-2.825	-1.770	0.348
H3	-1.429	-1.560	1.442
H4	-2.303	-0.121	0.835
C5	2.494	-0.701	-0.025
H6	2.947	-0.109	-0.838
H7	3.300	-0.974	0.680
H8	2.106	-1.639	-0.458
C9	1.406	0.090	0.708
H10	1.765	1.042	1.125
H11	0.886	-0.478	1.493
C12	-1.034	-1.035	-0.650
H13	-0.270	-1.820	-0.743
S14	-0.005	0.703	-0.550
O15	-1.002	1.724	0.364
H16	-1.581	-0.926	-1.598

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.1034	1.1025	1.1079	4.5030	5.1958	5.2526	4.2122	3.5745	4.3419	3.0546	1.5255	2.2365	2.9002	3.0200	2.2055
H2	1.1034		1.7862	1.7968	5.4380	6.1220	6.1855	4.9978	4.6357	5.4392	4.0936	2.1779	2.7785	3.8571	3.9414	2.4583
H3	1.1025	1.7862		1.7891	4.2754	5.1431	4.8259	4.0140	3.3613	4.1324	2.5564	2.1925	2.4871	3.3345	3.4828	3.1086
H4	1.1079	1.7968	1.7891		4.9077	5.5101	5.6697	4.8386	3.7169	4.2414	3.2762	2.1563	3.0839	2.8076	2.3067	2.6624
C5	4.5030	5.4380	4.2754	4.9077		1.1030	1.1048	1.1035	1.5322	2.2116	2.2220	3.5982	3.0671	2.9136	4.2726	4.3735
H6	5.1958	6.1220	5.1431	5.5101	1.1030		1.7820	1.7864	2.1920	2.5638	3.1329	4.0913	3.6449	3.0746	4.5167	4.6632
H7	5.2526	6.1855	4.8259	5.6697	1.1048	1.7820		1.7784	2.1731	2.5727	2.5947	4.5336	3.9350	3.9044	5.0881	5.3861
H8	4.2122	4.9978	4.0140	4.8386	1.1035	1.7864	1.7784		2.2000	3.1319	2.5769	3.2030	2.3996	3.1536	4.6524	3.9238
C9	3.5745	4.6357	3.3613	3.7169	1.5322	2.1920	2.1731	2.2000		1.0995	1.0997	3.0102	2.9264	1.9867	2.9300	3.9076
H10	4.3419	5.4392	4.1324	4.2414	2.2116	2.5638	2.5727	3.1319	1.0995		1.7946	3.9113	3.9780	2.4601	2.9498	4.7416
H11	3.0546	4.0936	2.5564	3.2762	2.2220	3.1329	2.5947	2.5769	1.0997	1.7946		2.9309	2.8529	2.5229	3.1134	3.9802
C12	1.5255	2.1779	2.1925	2.1563	3.5982	4.0913	4.5336	3.2030	3.0102	3.9113	2.9309		1.0998	2.0222	2.9396	1.0997
H13	2.2365	2.7785	2.4871	3.0839	3.0671	3.6449	3.9350	2.3996	2.9264	3.9780	2.8529	1.0998		2.5445	3.7850	1.8021
S14	2.9002	3.8571	3.3345	2.8076	2.9136	3.0746	3.9044	3.1536	1.9867	2.4601	2.5229	2.0222	2.5445		1.6955	2.4974
O15	3.0200	3.9414	3.4828	2.3067	4.2726	4.5167	5.0881	4.6524	2.9300	2.9498	3.1134	2.9396	3.7850	1.6955		3.3483
H16	2.2055	2.4583	3.1086	2.6624	4.3735	4.6632	5.3861	3.9238	3.9076	4.7416	3.9802	1.0997	1.8021	2.4974	3.3483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	115.891	C1	C12	S14	108.860
C1	C12	H16	113.309	H2	C1	H3	108.140
H2	C1	H4	108.693	H2	C1	C12	110.852
H3	C1	H4	108.079	H3	C1	C12	112.080
H4	C1	C12	108.904	C5	C9	H10	113.332
C5	C9	H11	114.176	C5	C9	S14	111.129
H6	C5	H7	107.630	H6	C5	H8	108.116
H6	C5	C9	111.536	H7	C5	H8	107.280
H7	C5	C9	109.935	H8	C5	C9	112.146
C9	S14	C12	97.327	C9	S14	O15	105.174
H10	C9	H11	109.371	H10	C9	S14	101.839
H11	C9	S14	106.060	C12	S14	O15	104.161
H13	C12	S14	105.328	H13	C12	H16	110.039
S14	C12	H16	102.183

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

using model chemistry: BLYP/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	-0.379
2	H	0.135
3	H	0.125
4	H	0.189
5	C	-0.381
6	H	0.146
7	H	0.146
8	H	0.135
9	C	-0.417
10	H	0.175
11	H	0.167
12	C	-0.415
13	H	0.148
14	S	0.670
15	O	-0.606
16	H	0.163

	x	y	z	Total
	2.345	-3.842	-0.657	4.548
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	249.170
(<r²>)^1/2	15.785

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

using model chemistry: BLYP/6-31G

States and conformations

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