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	-232.946200
Energy at 298.15K	-232.957475
HF Energy	-232.152392
Nuclear repulsion energy	198.344992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3029	41.31
2	A	3239	3027	10.87
3	A	3238	3025	4.81
4	A	3230	3018	60.46
5	A	3226	3014	0.91
6	A	3178	2969	60.27
7	A	3149	2942	20.69
8	A	3135	2929	9.88
9	A	3131	2925	8.84
10	A	3100	2896	42.63
11	A	1579	1475	12.56
12	A	1573	1470	0.99
13	A	1567	1465	1.72
14	A	1559	1457	4.73
15	A	1548	1446	0.03
16	A	1544	1443	1.25
17	A	1524	1424	1.38
18	A	1465	1369	15.61
19	A	1451	1356	19.20
20	A	1428	1335	4.97
21	A	1410	1317	2.99
22	A	1265	1182	34.83
23	A	1242	1161	101.82
24	A	1219	1139	2.91
25	A	1209	1130	2.33
26	A	1186	1109	14.31
27	A	1097	1025	33.23
28	A	969	905	0.03
29	A	952	889	11.72
30	A	948	885	0.15
31	A	809	756	8.53
32	A	557	521	2.20
33	A	422	394	10.05
34	A	376	351	1.24
35	A	320	299	0.61
36	A	285	266	1.60
37	A	277	259	0.10
38	A	195	182	2.01
39	A	41	39	2.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.698	-0.000	0.413
H2	1.556	-0.886	1.035
H3	2.717	-0.003	0.037
H4	1.558	0.888	1.032
O5	0.863	-0.001	-0.732
C6	-0.999	-1.264	0.249
H7	-2.086	-1.319	0.250
H8	-0.607	-2.142	-0.258
H9	-0.667	-1.281	1.285
C10	-0.997	1.265	0.248
H11	-2.084	1.322	0.249
H12	-0.666	1.282	1.285
H13	-0.603	2.143	-0.259
C14	-0.544	0.000	-0.466
H15	-0.974	0.000	-1.468

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0917	1.0859	1.0917	1.4163	2.9826	4.0105	3.2174	2.8277	2.9814	4.0097	2.8269	3.2153	2.4074	3.2674
H2	1.0917		1.7674	1.7734	2.0940	2.7000	3.7511	2.8166	2.2721	3.4295	4.3293	3.1140	3.9381	2.7289	3.6680
H3	1.0859	1.7674		1.7674	2.0066	3.9297	4.9847	3.9643	3.8269	3.9296	4.9846	3.8271	3.9638	3.2989	3.9859
H4	1.0917	1.7734	1.7674		2.0940	3.4325	4.3318	3.9416	3.1181	2.6993	3.7509	2.2729	2.8134	2.7295	3.6677
O5	1.4163	2.0940	2.0066	2.0940		2.4543	3.3764	2.6401	2.8371	2.4544	3.3765	2.8375	2.6402	1.4318	1.9794
C6	2.9826	2.7000	3.9297	3.4325	2.4543		1.0886	1.0875	1.0882	2.5284	2.8042	2.7685	3.4665	1.5216	2.1323
H7	4.0105	3.7511	4.9847	4.3318	3.3764	1.0886		1.7674	1.7567	2.8040	2.6411	3.1391	3.8000	2.1523	2.4353
H8	3.2174	2.8166	3.9643	3.9416	2.6401	1.0875	1.7674		1.7685	3.4664	3.8000	3.7564	4.2847	2.1532	2.4876
H9	2.8277	2.2721	3.8269	3.1181	2.8371	1.0882	1.7567	1.7685		2.7687	3.1397	2.5633	3.7564	2.1733	3.0525
C10	2.9814	3.4295	3.9296	2.6993	2.4544	2.5284	2.8040	3.4664	2.7687		1.0886	1.0882	1.0876	1.5216	2.1323
H11	4.0097	4.3293	4.9846	3.7509	3.3765	2.8042	2.6411	3.8000	3.1397	1.0886		1.7567	1.7674	2.1523	2.4351
H12	2.8269	3.1140	3.8271	2.2729	2.8375	2.7685	3.1391	3.7564	2.5633	1.0882	1.7567		1.7685	2.1733	3.0525
H13	3.2153	3.9381	3.9638	2.8134	2.6402	3.4665	3.8000	4.2847	3.7564	1.0876	1.7674	1.7685		2.1532	2.4878
C14	2.4074	2.7289	3.2989	2.7295	1.4318	1.5216	2.1523	2.1532	2.1733	1.5216	2.1523	2.1733	2.1532		1.0909
H15	3.2674	3.6680	3.9859	3.6677	1.9794	2.1323	2.4353	2.4876	3.0525	2.1323	2.4351	3.0525	2.4878	1.0909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.397	H2	C1	H3	108.515
H2	C1	H4	108.628	H2	C1	O5	112.573
H3	C1	H4	108.516	H3	C1	O5	105.869
H4	C1	O5	112.571	O5	C14	C6	112.369
O5	C14	C10	112.379	O5	C14	H15	102.533
C6	C14	C10	112.369	C6	C14	H15	108.283
H7	C6	H8	108.614	H7	C6	H9	107.608
H7	C6	C14	109.980	H8	C6	H9	108.748
H8	C6	C14	110.116	H9	C6	C14	111.689
C10	C14	H15	108.282	H11	C10	H12	107.608
H11	C10	H13	108.612	H11	C10	C14	109.977
H12	C10	H13	108.749	H12	C10	C14	111.690
H13	C10	C14	110.118

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

using model chemistry: MP2=FULL/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

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

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