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	-631.720801
Energy at 298.15K	-631.732056
Nuclear repulsion energy	330.690810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3024	12.91
2	A	3139	3018	16.00
3	A	3133	3013	18.31
4	A	3126	3006	14.80
5	A	3120	2999	3.11
6	A	3117	2997	1.35
7	A	3071	2953	5.90
8	A	3067	2949	12.50
9	A	3053	2935	20.49
10	A	3049	2931	17.92
11	A	1501	1443	2.97
12	A	1495	1437	8.09
13	A	1493	1435	1.67
14	A	1490	1432	10.89
15	A	1458	1402	6.31
16	A	1448	1392	4.30
17	A	1401	1347	4.33
18	A	1392	1338	5.47
19	A	1298	1248	1.02
20	A	1270	1221	4.89
21	A	1249	1201	1.27
22	A	1241	1193	0.70
23	A	1118	1075	107.21
24	A	1078	1036	14.77
25	A	1067	1026	3.72
26	A	1051	1011	2.54
27	A	1006	967	1.15
28	A	984	946	0.78
29	A	969	931	6.56
30	A	785	754	10.03
31	A	748	719	9.75
32	A	675	649	19.30
33	A	597	574	5.79
34	A	469	451	3.82
35	A	365	351	1.75
36	A	303	291	2.55
37	A	269	259	1.13
38	A	209	201	2.09
39	A	205	197	4.27
40	A	189	182	3.25
41	A	120	115	2.02
42	A	49	47	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.589	1.374	0.549
H2	2.345	2.125	0.302
H3	0.853	1.847	1.205
H4	2.071	0.559	1.097
C5	-2.279	0.725	-0.084
H6	-2.614	0.289	-1.031
H7	-3.163	0.872	0.543
H8	-1.860	1.713	-0.296
C9	-1.281	-0.181	0.621
H10	-1.749	-1.120	0.936
H11	-0.835	0.274	1.510
C12	0.955	0.822	-0.717
H13	0.255	1.510	-1.201
S14	0.082	-0.769	-0.449
O15	0.969	-1.595	0.420
H16	1.720	0.558	-1.455

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0940	1.0936	1.0941	3.9727	4.6196	4.7786	3.5671	3.2649	4.1844	2.8300	1.5199	2.2047	2.8034	3.0357	2.1679
H2	1.0940		1.7663	1.7773	4.8468	5.4539	5.6542	4.2675	4.3091	5.2622	3.8727	2.1609	2.6468	3.7497	3.9680	2.4360
H3	1.0936	1.7663		1.7760	3.5681	4.4104	4.1855	3.1036	3.0014	3.9551	2.3271	2.1812	2.5026	3.1897	3.5321	3.0807
H4	1.0941	1.7773	1.7760		4.5108	5.1532	5.2731	4.3275	3.4657	4.1759	2.9495	2.1462	3.0797	2.8479	2.5124	2.5764
C5	3.9727	4.8468	3.5681	4.5108		1.0950	1.0944	1.0938	1.5216	2.1734	2.1974	3.2967	2.8787	2.8177	4.0234	4.2303
H6	4.6196	5.4539	4.4104	5.1532	1.0950		1.7664	1.7715	2.1745	2.5691	3.1018	3.6226	3.1235	2.9543	4.3008	4.3629
H7	4.7786	5.6542	4.1855	5.2731	1.0944	1.7664		1.7631	2.1588	2.4744	2.5907	4.3072	3.8907	3.7698	4.8147	5.2853
H8	3.5671	4.2675	3.1036	4.3275	1.0938	1.7715	1.7631		2.1828	3.0907	2.5259	2.9828	2.3101	3.1553	4.4115	3.9360
C9	3.2649	4.3091	3.0014	3.4657	1.5216	2.1745	2.1588	2.1828		1.0948	1.0938	2.7921	2.9228	1.8297	2.6648	3.7229
H10	4.1844	5.2622	3.9551	4.1759	2.1734	2.5691	2.4744	3.0907	1.0948		1.7629	3.7166	3.9371	2.3224	2.8073	4.5347
H11	2.8300	3.8727	2.3271	2.9495	2.1974	3.1018	2.5907	2.5259	1.0938	1.7629		2.9094	3.1729	2.4016	2.8175	3.9243
C12	1.5199	2.1609	2.1812	2.1462	3.2967	3.6226	4.3072	2.9828	2.7921	3.7166	2.9094		1.0946	1.8342	2.6711	1.0948
H13	2.2047	2.6468	2.5026	3.0797	2.8787	3.1235	3.8907	2.3101	2.9228	3.9371	3.1729	1.0946		2.4065	3.5753	1.7649
S14	2.8034	3.7497	3.1897	2.8479	2.8177	2.9543	3.7698	3.1553	1.8297	2.3224	2.4016	1.8342	2.4065		1.4917	2.3357
O15	3.0357	3.9680	3.5321	2.5124	4.0234	4.3008	4.8147	4.4115	2.6648	2.8073	2.8175	2.6711	3.5753	1.4917		2.9525
H16	2.1679	2.4360	3.0807	2.5764	4.2303	4.3629	5.2853	3.9360	3.7229	4.5347	3.9243	1.0948	1.7649	2.3357	2.9525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.983	C1	C12	S14	113.067
C1	C12	H16	110.972	H2	C1	H3	107.691
H2	C1	H4	108.633	H2	C1	C12	110.468
H3	C1	H4	108.547	H3	C1	C12	112.120
H4	C1	C12	109.296	C5	C9	H10	111.293
C5	C9	H11	113.307	C5	C9	S14	114.131
H6	C5	H7	107.574	H6	C5	H8	108.064
H6	C5	C9	111.370	H7	C5	H8	107.365
H7	C5	C9	110.156	H8	C5	C9	112.117
C9	S14	C12	99.293	C9	S14	O15	106.262
H10	C9	H11	107.321	H10	C9	S14	102.210
H11	C9	S14	107.803	C12	S14	O15	106.402
H13	C12	S14	107.819	H13	C12	H16	107.431
S14	C12	H16	102.836

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.460
2	H	0.149
3	H	0.143
4	H	0.185
5	C	-0.476
6	H	0.161
7	H	0.158
8	H	0.151
9	C	-0.288
10	H	0.169
11	H	0.161
12	C	-0.302
13	H	0.148
14	S	0.335
15	O	-0.403
16	H	0.167

	x	y	z	Total
	-1.891	3.172	-0.632	3.746
CHELPG
AIM
ESP

	x	y	z
x	11.051	0.087	-0.297
y	0.087	9.852	-0.185
z	-0.297	-0.185	8.501

<r²>	222.379
(<r²>)^1/2	14.912

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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