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	-631.794234
Energy at 298.15K	-631.805360
HF Energy	-631.794234
Nuclear repulsion energy	326.521003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3037	19.06
2	A	3074	3029	24.84
3	A	3060	3016	4.57
4	A	3058	3014	29.47
5	A	3051	3007	3.89
6	A	3048	3005	16.49
7	A	3020	2976	6.48
8	A	3009	2966	18.11
9	A	2989	2946	25.53
10	A	2986	2943	23.73
11	A	1480	1459	3.05
12	A	1478	1457	5.89
13	A	1474	1453	2.70
14	A	1472	1451	13.21
15	A	1448	1427	8.06
16	A	1434	1413	5.31
17	A	1390	1370	4.35
18	A	1382	1362	7.06
19	A	1274	1255	0.13
20	A	1250	1232	5.47
21	A	1232	1214	2.63
22	A	1229	1211	0.63
23	A	1062	1047	9.17
24	A	1046	1031	12.21
25	A	1030	1015	16.26
26	A	1012	998	77.23
27	A	996	981	19.99
28	A	962	948	2.29
29	A	950	936	13.83
30	A	778	767	7.39
31	A	748	737	6.56
32	A	614	605	18.52
33	A	527	520	8.21
34	A	448	441	3.98
35	A	347	342	0.71
36	A	296	292	3.07
37	A	271	267	1.93
38	A	215	211	1.36
39	A	195	192	3.31
40	A	186	183	5.93
41	A	113	111	2.57
42	A	72	71	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.431	1.511	0.563
H2	2.124	2.331	0.340
H3	0.605	1.924	1.151
H4	1.960	0.772	1.175
C5	-2.271	0.680	-0.098
H6	-2.567	0.285	-1.078
H7	-3.183	0.800	0.498
H8	-1.841	1.675	-0.248
C9	-1.301	-0.257	0.609
H10	-1.772	-1.209	0.872
H11	-0.868	0.168	1.519
C12	0.947	0.867	-0.725
H13	0.239	1.482	-1.291
S14	0.134	-0.805	-0.460
O15	1.067	-1.597	0.465
H16	1.783	0.616	-1.386

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0959	1.0946	1.0953	3.8517	4.4926	4.6688	3.3752	3.2546	4.2138	2.8291	1.5196	2.2047	2.8450	3.1308	2.1738
H2	1.0959		1.7690	1.7755	4.7152	5.3105	5.5252	4.0614	4.3007	5.2907	3.8752	2.1594	2.6336	3.7991	4.0692	2.4574
H3	1.0946	1.7690		1.7782	3.3735	4.2090	4.0045	2.8287	2.9464	3.9426	2.3213	2.1802	2.5085	3.2034	3.6163	3.0880
H4	1.0953	1.7755	1.7782		4.4194	5.0800	5.1869	4.1577	3.4658	4.2360	2.9119	2.1552	3.0897	2.9142	2.6293	2.5718
C5	3.8517	4.7152	3.3735	4.4194		1.0965	1.0960	1.0947	1.5229	2.1818	2.2017	3.2838	2.8921	2.8497	4.0797	4.2541
H6	4.4926	5.3105	4.2090	5.0800	1.0965		1.7682	1.7743	2.1776	2.5820	3.1055	3.5795	3.0580	2.9780	4.3738	4.3737
H7	4.6688	5.5252	4.0045	5.1869	1.0960	1.7682		1.7675	2.1610	2.4833	2.6077	4.3075	3.9207	3.8070	4.8789	5.3143
H8	3.3752	4.0614	2.8287	4.1577	1.0947	1.7743	1.7675		2.1816	3.0953	2.5184	2.9416	2.3345	3.1778	4.4352	3.9434
C9	3.2546	4.3007	2.9464	3.4658	1.5229	2.1776	2.1610	2.1816		1.0947	1.0936	2.8451	3.0004	1.8710	2.7245	3.7750
H10	4.2138	5.2907	3.9426	4.2360	2.1818	2.5820	2.4833	3.0953	1.0947		1.7699	3.7752	3.9952	2.3595	2.8937	4.5895
H11	2.8291	3.8752	2.3213	2.9119	2.2017	3.1055	2.6077	2.5184	1.0936	1.7699		2.9694	3.2934	2.4215	2.8226	3.9580
C12	1.5196	2.1594	2.1802	2.1552	3.2838	3.5795	4.3075	2.9416	2.8451	3.7752	2.9694		1.0954	1.8781	2.7387	1.0950
H13	2.2047	2.6336	2.5085	3.0897	2.8921	3.0580	3.9207	2.3345	3.0004	3.9952	3.2934	1.0954		2.4357	3.6397	1.7732
S14	2.8450	3.7991	3.2034	2.9142	2.8497	2.9780	3.8070	3.1778	1.8710	2.3595	2.4215	1.8781	2.4357		1.5335	2.3656
O15	3.1308	4.0692	3.6163	2.6293	4.0797	4.3738	4.8789	4.4352	2.7245	2.8937	2.8226	2.7387	3.6397	1.5335		2.9721
H16	2.1738	2.4574	3.0880	2.5718	4.2541	4.3737	5.3143	3.9434	3.7750	4.5895	3.9580	1.0950	1.7732	2.3656	2.9721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.956	C1	C12	S14	113.295
C1	C12	H16	111.453	H2	C1	H3	107.715
H2	C1	H4	108.243	H2	C1	C12	110.252
H3	C1	H4	108.578	H3	C1	C12	111.993
H4	C1	C12	109.952	C5	C9	H10	111.885
C5	C9	H11	113.578	C5	C9	S14	113.813
H6	C5	H7	107.505	H6	C5	H8	108.144
H6	C5	C9	111.433	H7	C5	H8	107.570
H7	C5	C9	110.141	H8	C5	C9	111.868
C9	S14	C12	98.730	C9	S14	O15	105.884
H10	C9	H11	107.958	H10	C9	S14	102.238
H11	C9	S14	106.568	C12	S14	O15	106.354
H13	C12	S14	107.038	H13	C12	H16	108.101
S14	C12	H16	102.205

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

using model chemistry: B97D3/TZVP

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	0.126
3	H	0.113
4	H	0.163
5	C	-0.378
6	H	0.126
7	H	0.132
8	H	0.124
9	C	-0.286
10	H	0.147
11	H	0.157
12	C	-0.287
13	H	0.127
14	S	0.484
15	O	-0.514
16	H	0.146

	x	y	z	Total
	-2.323	3.387	-0.966	4.219
CHELPG
AIM
ESP

	x	y	z
x	12.282	-0.030	-0.209
y	-0.030	11.181	-0.366
z	-0.209	-0.366	9.496

<r²>	226.245
(<r²>)^1/2	15.041

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

using model chemistry: B97D3/TZVP

States and conformations

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