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	-233.712511
Energy at 298.15K	-233.723587
Nuclear repulsion energy	197.217046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3008	42.13
2	A	3106	3002	34.16
3	A	3104	2999	21.42
4	A	3099	2995	101.60
5	A	3089	2985	0.05
6	A	3048	2945	11.30
7	A	3039	2937	97.44
8	A	3037	2935	14.85
9	A	3028	2926	0.12
10	A	2991	2890	52.98
11	A	1532	1481	15.64
12	A	1528	1476	1.96
13	A	1518	1467	2.12
14	A	1515	1464	8.88
15	A	1503	1452	0.41
16	A	1500	1449	2.98
17	A	1486	1436	0.34
18	A	1427	1379	19.97
19	A	1411	1364	0.93
20	A	1409	1361	20.81
21	A	1372	1325	5.31
22	A	1237	1195	10.74
23	A	1196	1156	110.75
24	A	1184	1144	24.49
25	A	1182	1142	2.01
26	A	1139	1100	18.28
27	A	1062	1027	50.39
28	A	939	907	0.32
29	A	922	891	0.01
30	A	909	878	17.58
31	A	779	753	9.44
32	A	551	532	1.99
33	A	415	401	9.69
34	A	367	354	0.97
35	A	304	293	0.78
36	A	250	242	1.68
37	A	246	238	0.03
38	A	178	172	1.76
39	A	47	45	3.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.723	-0.000	0.405
H2	1.594	-0.890	1.034
H3	2.740	-0.002	0.013
H4	1.596	0.892	1.031
O5	0.866	-0.001	-0.720
C6	-1.013	-1.273	0.247
H7	-2.105	-1.334	0.234
H8	-0.618	-2.157	-0.259
H9	-0.698	-1.306	1.293
C10	-1.011	1.274	0.246
H11	-2.102	1.338	0.232
H12	-0.697	1.307	1.293
H13	-0.613	2.157	-0.259
C14	-0.543	0.000	-0.462
H15	-0.965	0.000	-1.472

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0974	1.0905	1.0974	1.4136	3.0210	4.0565	3.2513	2.8898	3.0199	4.0559	2.8896	3.2486	2.4260	3.2780
H2	1.0974		1.7735	1.7825	2.0965	2.7498	3.8100	2.8582	2.3433	3.4770	4.3897	3.1845	3.9791	2.7565	3.6906
H3	1.0905	1.7735		1.7735	2.0119	3.9691	5.0294	3.9993	3.8932	3.9688	5.0293	3.8940	3.9978	3.3175	3.9914
H4	1.0974	1.7825	1.7735		2.0964	3.4795	4.3913	3.9829	3.1876	2.7489	3.8097	2.3445	2.8541	2.7569	3.6902
O5	1.4136	2.0965	2.0119	2.0964		2.4661	3.3931	2.6575	2.8636	2.4662	3.3930	2.8645	2.6572	1.4328	1.9796
C6	3.0210	2.7498	3.9691	3.4795	2.4661		1.0937	1.0927	1.0937	2.5467	2.8286	2.8016	3.4903	1.5306	2.1393
H7	4.0565	3.8100	5.0294	4.3913	3.3931	1.0937		1.7699	1.7614	2.8279	2.6712	3.1742	3.8284	2.1685	2.4477
H8	3.2513	2.8582	3.9993	3.9829	2.6575	1.0927	1.7699		1.7723	3.4903	3.8286	3.7966	4.3146	2.1680	2.4991
H9	2.8898	2.3433	3.8932	3.1876	2.8636	1.0937	1.7614	1.7723		2.8022	3.1762	2.6128	3.7967	2.1935	3.0702
C10	3.0199	3.4770	3.9688	2.7489	2.4662	2.5467	2.8279	3.4903	2.8022		1.0937	1.0937	1.0927	1.5306	2.1394
H11	4.0559	4.3897	5.0293	3.8097	3.3930	2.8286	2.6712	3.8286	3.1762	1.0937		1.7614	1.7698	2.1685	2.4471
H12	2.8896	3.1845	3.8940	2.3445	2.8645	2.8016	3.1742	3.7966	2.6128	1.0937	1.7614		1.7724	2.1936	3.0702
H13	3.2486	3.9791	3.9978	2.8541	2.6572	3.4903	3.8284	4.3146	3.7967	1.0927	1.7698	1.7724		2.1680	2.4997
C14	2.4260	2.7565	3.3175	2.7569	1.4328	1.5306	2.1685	2.1680	2.1935	1.5306	2.1685	2.1936	2.1680		1.0945
H15	3.2780	3.6906	3.9914	3.6902	1.9796	2.1393	2.4477	2.4991	3.0702	2.1394	2.4471	3.0702	2.4997	1.0945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.925	H2	C1	H3	108.307
H2	C1	H4	108.614	H2	C1	O5	112.612
H3	C1	H4	108.308	H3	C1	O5	106.207
H4	C1	O5	112.608	O5	C14	C6	112.599
O5	C14	C10	112.608	O5	C14	H15	102.295
C6	C14	C10	112.591	C6	C14	H15	108.011
H7	C6	H8	108.095	H7	C6	H9	107.266
H7	C6	C14	110.336	H8	C6	H9	108.306
H8	C6	C14	110.352	H9	C6	C14	112.338
C10	C14	H15	108.013	H11	C10	H12	107.266
H11	C10	H13	108.088	H11	C10	C14	110.334
H12	C10	H13	108.312	H12	C10	C14	112.341
H13	C10	C14	110.352

All results from a given calculation for C₄H₁₀O (Propane, 2-methoxy-)

using model chemistry: B3LYP/6-311G*

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	-0.424	0.044
2	H	0.188	0.028
3	H	0.212	0.082
4	H	0.188	0.028
5	O	-0.344	-0.481
6	C	-0.630	-0.536
7	H	0.206	0.120
8	H	0.219	0.134
9	H	0.201	0.139
10	C	-0.630	-0.535
11	H	0.207	0.119
12	H	0.201	0.139
13	H	0.219	0.134
14	C	-0.008	0.600
15	H	0.196	-0.014

	x	y	z	Total
	-0.574	0.002	1.143	1.279
CHELPG
AIM
ESP	-0.556	0.003	1.192	1.315

	x	y	z
x	8.210	-0.002	0.243
y	-0.002	7.485	0.000
z	0.243	0.000	6.751

<r²>	135.197
(<r²>)^1/2	11.627

All results from a given calculation for C4H10O (Propane, 2-methoxy-)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₄H₁₀O (Propane, 2-methoxy-)