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	-631.683560
Energy at 298.15K	-631.694815
Nuclear repulsion energy	328.960555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3022	14.82
2	A	3152	3016	17.49
3	A	3145	3009	22.56
4	A	3139	3004	17.70
5	A	3134	2998	4.36
6	A	3131	2995	1.39
7	A	3088	2954	5.30
8	A	3083	2950	15.28
9	A	3069	2936	20.86
10	A	3064	2931	19.40
11	A	1532	1465	4.98
12	A	1527	1461	9.78
13	A	1524	1458	2.35
14	A	1522	1456	14.57
15	A	1494	1429	9.21
16	A	1484	1420	5.06
17	A	1434	1372	7.71
18	A	1426	1364	7.03
19	A	1326	1269	0.39
20	A	1299	1243	3.71
21	A	1273	1218	1.61
22	A	1263	1208	0.82
23	A	1099	1051	76.42
24	A	1096	1049	35.43
25	A	1078	1031	11.23
26	A	1068	1022	8.72
27	A	1028	984	2.52
28	A	998	954	1.06
29	A	985	943	8.35
30	A	800	765	11.53
31	A	766	733	9.74
32	A	678	649	21.71
33	A	597	571	6.99
34	A	470	450	4.67
35	A	362	346	1.36
36	A	303	290	3.02
37	A	271	259	1.26
38	A	212	203	2.74
39	A	204	195	3.71
40	A	194	186	5.33
41	A	117	112	2.16
42	A	47	45	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.608	1.370	0.551
H2	2.336	2.150	0.302
H3	0.877	1.804	1.240
H4	2.131	0.557	1.066
C5	-2.289	0.726	-0.082
H6	-2.643	0.278	-1.018
H7	-3.164	0.887	0.558
H8	-1.868	1.710	-0.313
C9	-1.288	-0.177	0.625
H10	-1.759	-1.112	0.950
H11	-0.844	0.287	1.512
C12	0.957	0.834	-0.713
H13	0.253	1.534	-1.176
S14	0.078	-0.766	-0.454
O15	0.974	-1.617	0.416
H16	1.716	0.587	-1.464

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0953	1.0947	1.0949	4.0006	4.6605	4.7965	3.5981	3.2846	4.2015	2.8485	1.5195	2.2015	2.8134	3.0568	2.1643
H2	1.0953		1.7684	1.7778	4.8547	5.4802	5.6488	4.2717	4.3190	5.2747	3.8795	2.1600	2.6281	3.7652	4.0075	2.4392
H3	1.0947	1.7684		1.7767	3.5964	4.4511	4.1994	3.1553	2.9985	3.9410	2.3109	2.1824	2.5100	3.1806	3.5207	3.0818
H4	1.0949	1.7778	1.7767		4.5698	5.2158	5.3293	4.3842	3.5249	4.2340	3.0207	2.1495	3.0837	2.8772	2.5477	2.5640
C5	4.0006	4.8547	3.5964	4.5698		1.0960	1.0954	1.0949	1.5219	2.1731	2.1958	3.3087	2.8828	2.8230	4.0484	4.2390
H6	4.6605	5.4802	4.4511	5.2158	1.0960		1.7676	1.7738	2.1770	2.5659	3.1039	3.6547	3.1596	2.9681	4.3277	4.3918
H7	4.7965	5.6488	4.1994	5.3293	1.0954	1.7676		1.7646	2.1572	2.4746	2.5791	4.3126	3.8853	3.7772	4.8390	5.2904
H8	3.5981	4.2717	3.1553	4.3842	1.0949	1.7738	1.7646		2.1852	3.0931	2.5308	2.9847	2.2963	3.1527	4.4363	3.9283
C9	3.2846	4.3190	2.9985	3.5249	1.5219	2.1770	2.1572	2.1852		1.0956	1.0949	2.8025	2.9233	1.8384	2.6905	3.7380
H10	4.2015	5.2747	3.9410	4.2340	2.1731	2.5659	2.4746	3.0931	1.0956		1.7627	3.7315	3.9450	2.3372	2.8300	4.5586
H11	2.8485	3.8795	2.3109	3.0207	2.1958	3.1039	2.5791	2.5308	1.0949	1.7627		2.9150	3.1602	2.4138	2.8521	3.9374
C12	1.5195	2.1600	2.1824	2.1495	3.3087	3.6547	4.3126	2.9847	2.8025	3.7315	2.9150		1.0958	1.8441	2.6989	1.0958
H13	2.2015	2.6281	2.5100	3.0837	2.8828	3.1596	3.8853	2.2963	2.9233	3.9450	3.1602	1.0958		2.4175	3.6038	1.7669
S14	2.8134	3.7652	3.1806	2.8772	2.8230	2.9681	3.7772	3.1527	1.8384	2.3372	2.4138	1.8441	2.4175		1.5115	2.3522
O15	3.0568	4.0075	3.5207	2.5477	4.0484	4.3277	4.8390	4.4363	2.6905	2.8300	2.8521	2.6989	3.6038	1.5115		2.9903
H16	2.1643	2.4392	3.0818	2.5640	4.2390	4.3918	5.2904	3.9283	3.7380	4.5586	3.9374	1.0958	1.7669	2.3522	2.9903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.667	C1	C12	S14	113.177
C1	C12	H16	110.652	H2	C1	H3	107.703
H2	C1	H4	108.530	H2	C1	C12	110.345
H3	C1	H4	108.468	H3	C1	C12	112.168
H4	C1	C12	109.533	C5	C9	H10	111.198
C5	C9	H11	113.082	C5	C9	S14	113.971
H6	C5	H7	107.533	H6	C5	H8	108.117
H6	C5	C9	111.487	H7	C5	H8	107.342
H7	C5	C9	109.944	H8	C5	C9	112.218
C9	S14	C12	99.113	C9	S14	O15	106.462
H10	C9	H11	107.161	H10	C9	S14	102.658
H11	C9	S14	108.060	C12	S14	O15	106.669
H13	C12	S14	107.908	H13	C12	H16	107.459
S14	C12	H16	103.325

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.526	-0.184
2	H	0.184	0.052
3	H	0.173	0.076
4	H	0.220	0.089
5	C	-0.536	-0.312
6	H	0.191	0.090
7	H	0.192	0.093
8	H	0.181	0.122
9	C	-0.519	-0.030
10	H	0.217	0.127
11	H	0.213	0.064
12	C	-0.525	-0.020
13	H	0.193	0.030
14	S	0.775	0.117
15	O	-0.648	-0.423
16	H	0.214	0.110

	x	y	z	Total
	-2.056	3.380	-0.778	4.032
CHELPG
AIM
ESP	-2.075	3.392	-0.783	4.053

	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>	224.655
(<r²>)^1/2	14.989

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

using model chemistry: B3PW91/6-31G*

States and conformations

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