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	-53.362544
Energy at 298.15K	-53.374304
Nuclear repulsion energy	143.100825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3303	2984	29.48
2	A	3298	2979	20.52
3	A	3276	2960	12.33
4	A	3265	2950	81.84
5	A	3262	2947	23.29
6	A	3255	2941	20.24
7	A	3238	2925	3.07
8	A	3223	2912	22.51
9	A	3195	2887	36.90
10	A	3192	2884	28.82
11	A	1639	1481	2.38
12	A	1634	1476	5.29
13	A	1632	1474	2.15
14	A	1629	1471	9.43
15	A	1610	1454	7.13
16	A	1599	1445	3.21
17	A	1551	1401	2.68
18	A	1544	1395	1.79
19	A	1456	1315	0.41
20	A	1426	1289	11.12
21	A	1380	1247	1.18
22	A	1362	1230	0.66
23	A	1186	1071	10.68
24	A	1157	1045	10.25
25	A	1147	1036	4.29
26	A	1115	1008	6.76
27	A	1089	984	116.63
28	A	1048	947	4.74
29	A	1035	935	16.87
30	A	848	766	5.61
31	A	815	736	5.83
32	A	765	692	7.35
33	A	676	611	0.95
34	A	491	444	9.90
35	A	398	359	4.07
36	A	332	300	7.79
37	A	291	263	1.57
38	A	225	203	1.79
39	A	224	203	4.79
40	A	220	199	7.76
41	A	123	111	3.58
42	A	70	63	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.611	-1.199	-0.572
H2	2.330	-1.987	-0.362
H3	0.839	-1.621	-1.208
H4	2.116	-0.409	-1.113
C5	-2.228	-0.685	0.108
H6	-2.597	-0.366	1.078
H7	-3.085	-0.822	-0.545
H8	-1.750	-1.653	0.226
C9	-1.280	0.355	-0.503
H10	-1.802	1.284	-0.702
H11	-0.841	0.024	-1.436
C12	1.043	-0.666	0.748
H13	0.429	-1.397	1.265
S14	0.074	0.872	0.600
O15	0.915	1.814	-0.224
H16	1.849	-0.385	1.418

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0870	1.0858	1.0833	3.9322	4.5961	4.7114	3.4843	3.2832	4.2234	2.8734	1.5324	2.1931	2.8333	3.1123	2.1631
H2	1.0870		1.7534	1.7617	4.7630	5.3828	5.5420	4.1355	4.3055	5.2815	3.9057	2.1522	2.5701	3.7672	4.0585	2.4424
H3	1.0858	1.7534		1.7631	3.4654	4.3134	4.0589	2.9599	2.9815	3.9585	2.3619	2.1862	2.5170	3.1730	3.5736	3.0733
H4	1.0833	1.7617	1.7631		4.5203	5.1974	5.2480	4.2765	3.5338	4.2879	3.0055	2.1636	3.0788	2.9571	2.6783	2.5455
C5	3.9322	4.7630	3.4654	4.5203		1.0866	1.0862	1.0858	1.5335	2.1718	2.1931	3.3331	2.9847	2.8223	4.0289	4.2931
H6	4.5961	5.3828	4.3134	5.1974	1.0866		1.7555	1.7609	2.1797	2.5541	3.0914	3.6674	3.2029	2.9821	4.3333	4.4593
H7	4.7114	5.5420	4.0589	5.2480	1.0862	1.7555		1.7519	2.1546	2.4708	2.5584	4.3289	3.9953	3.7626	4.8008	5.3286
H8	3.4843	4.1355	2.9599	4.2765	1.0858	1.7609	1.7519		2.1871	3.0813	2.5306	3.0082	2.4281	3.1375	4.3961	3.9982
C9	3.2832	4.3055	2.9815	3.5338	1.5335	2.1797	2.1546	2.1871		1.0848	1.0833	2.8293	3.0197	1.8210	2.6506	3.7458
H10	4.2234	5.2815	3.9585	4.2879	2.1718	2.5541	2.4708	3.0813	1.0848		1.7467	3.7423	4.0055	2.3203	2.8091	4.5406
H11	2.8734	3.9057	2.3619	3.0055	2.1931	3.0914	2.5584	2.5306	1.0833	1.7467		2.9660	3.3065	2.3874	2.7847	3.9435
C12	1.5324	2.1522	2.1862	2.1636	3.3331	3.6674	4.3289	3.0082	2.8293	3.7423	2.9660		1.0858	1.8246	2.6669	1.0853
H13	2.1931	2.5701	2.5170	3.0788	2.9847	3.2029	3.9953	2.4281	3.0197	4.0055	3.3065	1.0858		2.3920	3.5730	1.7506
S14	2.8333	3.7672	3.1730	2.9571	2.8223	2.9821	3.7626	3.1375	1.8210	2.3203	2.3874	1.8246	2.3920		1.5074	2.3246
O15	3.1123	4.0585	3.5736	2.6783	4.0289	4.3333	4.8008	4.3961	2.6506	2.8091	2.7847	2.6669	3.5730	1.5074		2.8992
H16	2.1631	2.4424	3.0733	2.5455	4.2931	4.4593	5.3286	3.9982	3.7458	4.5406	3.9435	1.0853	1.7506	2.3246	2.8992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	112.667	C1	C12	S14	114.850
C1	C12	H16	110.277	H2	C1	H3	107.605
H2	C1	H4	108.534	H2	C1	C12	109.317
H3	C1	H4	108.744	H3	C1	C12	112.100
H4	C1	C12	110.438	C5	C9	H10	110.927
C5	C9	H11	112.746	C5	C9	S14	114.292
H6	C5	H7	107.796	H6	C5	H8	108.311
H6	C5	C9	111.447	H7	C5	H8	107.535
H7	C5	C9	109.483	H8	C5	C9	112.101
C9	S14	C12	101.806	C9	S14	O15	105.176
H10	C9	H11	107.336	H10	C9	S14	103.030
H11	C9	S14	107.859	C12	S14	O15	105.945
H13	C12	S14	107.836	H13	C12	H16	107.472
S14	C12	H16	103.087

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

using model chemistry: HF/CEP-121G*

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	-0.533
2	H	0.181
3	H	0.157
4	H	0.218
5	C	-0.529
6	H	0.177
7	H	0.187
8	H	0.166
9	C	-0.405
10	H	0.209
11	H	0.203
12	C	-0.400
13	H	0.179
14	S	0.693
15	O	-0.709
16	H	0.208

	x	y	z	Total
	-2.292	-4.191	0.772	4.839
CHELPG
AIM
ESP

	x	y	z
x	10.550	-0.063	0.330
y	-0.063	9.639	-0.154
z	0.330	-0.154	8.393

<r²>	178.589
(<r²>)^1/2	13.364

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

using model chemistry: HF/CEP-121G*

States and conformations

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