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	-631.705602
Energy at 298.15K	-631.716762
Nuclear repulsion energy	327.502745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3035	14.94
2	A	3142	3032	14.10
3	A	3138	3028	11.36
4	A	3130	3021	13.98
5	A	3124	3015	3.78
6	A	3121	3011	2.12
7	A	3074	2967	5.80
8	A	3067	2959	13.96
9	A	3048	2941	23.82
10	A	3047	2941	19.41
11	A	1477	1425	4.70
12	A	1470	1419	7.80
13	A	1467	1416	7.89
14	A	1463	1412	9.20
15	A	1438	1388	4.96
16	A	1432	1382	4.14
17	A	1387	1338	5.65
18	A	1372	1324	7.39
19	A	1278	1233	0.32
20	A	1253	1209	6.02
21	A	1232	1189	0.67
22	A	1231	1188	1.71
23	A	1074	1037	6.43
24	A	1072	1035	8.44
25	A	1054	1017	98.22
26	A	1048	1011	0.98
27	A	997	962	2.06
28	A	981	946	1.86
29	A	961	928	9.95
30	A	781	753	10.80
31	A	749	723	7.81
32	A	657	634	20.50
33	A	577	557	6.72
34	A	463	447	3.97
35	A	355	342	1.45
36	A	293	283	3.64
37	A	256	247	1.89
38	A	210	203	7.63
39	A	201	194	2.22
40	A	189	182	2.41
41	A	117	113	1.81
42	A	43	42	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.728	-1.257	0.554
H2	-2.526	-1.978	0.318
H3	-1.065	-1.722	1.299
H4	-2.180	-0.358	1.004
C5	2.344	-0.722	-0.058
H6	2.751	-0.210	-0.945
H7	3.185	-0.923	0.624
H8	1.947	-1.697	-0.381
C9	1.294	0.125	0.639
H10	1.714	1.070	1.017
H11	0.814	-0.383	1.489
C12	-0.984	-0.853	-0.704
H13	-0.280	-1.611	-1.083
S14	-0.047	0.733	-0.475
O15	-0.936	1.618	0.400
H16	-1.682	-0.609	-1.520

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.1006	1.1007	1.1017	4.1524	4.8376	4.9246	3.8172	3.3241	4.1807	2.8460	1.5164	2.2141	2.8005	2.9855	2.1736
H2	1.1006		1.7780	1.7922	5.0430	5.7061	5.8149	4.5352	4.3720	5.2682	3.8816	2.1649	2.6722	3.7575	3.9319	2.4423
H3	1.1007	1.7780		1.7861	3.8028	4.6775	4.3762	3.4483	3.0678	3.9496	2.3149	2.1849	2.5101	3.1951	3.4610	3.0933
H4	1.1017	1.7922	1.7861		4.6611	5.3039	5.4075	4.5537	3.5262	4.1477	3.0328	2.1429	3.0877	2.8155	2.4116	2.5849
C5	4.1524	5.0430	3.8028	4.6611		1.1016	1.1012	1.1011	1.5187	2.1832	2.2027	3.3925	2.9538	2.8296	4.0552	4.2850
H6	4.8376	5.7061	4.6775	5.3039	1.1016		1.7771	1.7817	2.1781	2.5623	3.1158	3.7972	3.3416	2.9896	4.3296	4.4880
H7	4.9246	5.8149	4.3762	5.4075	1.1012	1.7771		1.7725	2.1619	2.5084	2.5812	4.3756	3.9229	3.7940	4.8465	5.3277
H8	3.8172	4.5352	3.4483	4.5537	1.1011	1.7817	1.7725		2.1877	3.1092	2.5512	3.0665	2.3359	3.1441	4.4617	3.9560
C9	3.3241	4.3720	3.0678	3.5262	1.5187	2.1781	2.1619	2.1877		1.1014	1.1007	2.8194	2.9080	1.8464	2.6942	3.7496
H10	4.1807	5.2682	3.9496	4.1477	2.1832	2.5623	2.5084	3.1092	1.1014		1.7735	3.7337	3.9467	2.3330	2.7756	4.5599
H11	2.8460	3.8816	2.3149	3.0328	2.2027	3.1158	2.5812	2.5512	1.1007	1.7735		2.8746	3.0530	2.4176	2.8724	3.9165
C12	1.5164	2.1649	2.1849	2.1429	3.3925	3.7972	4.3756	3.0665	2.8194	3.7337	2.8746		1.1019	1.8558	2.7066	1.1016
H13	2.2141	2.6722	2.5101	3.0877	2.9538	3.3416	3.9229	2.3359	2.9080	3.9467	3.0530	1.1019		2.4324	3.6133	1.7786
S14	2.8005	3.7575	3.1951	2.8155	2.8296	2.9896	3.7940	3.1441	1.8464	2.3330	2.4176	1.8558	2.4324		1.5299	2.3590
O15	2.9855	3.9319	3.4610	2.4116	4.0552	4.3296	4.8465	4.4617	2.6942	2.7756	2.8724	2.7066	3.6133	1.5299		3.0334
H16	2.1736	2.4423	3.0933	2.5849	4.2850	4.4880	5.3277	3.9560	3.7496	4.5599	3.9165	1.1016	1.7786	2.3590	3.0334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	114.551	C1	C12	S14	111.904
C1	C12	H16	111.257	H2	C1	H3	107.748
H2	C1	H4	108.938	H2	C1	C12	110.629
H3	C1	H4	108.387	H3	C1	C12	112.226
H4	C1	C12	108.838	C5	C9	H10	111.885
C5	C9	H11	113.517	C5	C9	S14	114.112
H6	C5	H7	107.556	H6	C5	H8	107.968
H6	C5	C9	111.459	H7	C5	H8	107.184
H7	C5	C9	110.197	H8	C5	C9	112.265
C9	S14	C12	99.203	C9	S14	O15	105.489
H10	C9	H11	107.292	H10	C9	S14	101.639
H11	C9	S14	107.525	C12	S14	O15	105.749
H13	C12	S14	107.923	H13	C12	H16	107.638
S14	C12	H16	102.820

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.089
2	H	0.054
3	H	0.051
4	H	0.080
5	C	-0.100
6	H	0.059
7	H	0.062
8	H	0.056
9	C	-0.213
10	H	0.084
11	H	0.077
12	C	-0.227
13	H	0.064
14	S	0.507
15	O	-0.546
16	H	0.082

	x	y	z	Total
	2.013	-3.307	-0.827	3.959
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>	227.441
(<r²>)^1/2	15.081

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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