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	-44.501602
Energy at 298.15K	-44.512747
Nuclear repulsion energy	114.421011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3030	48.44
2	A	3162	3027	18.87
3	A	3160	3025	89.96
4	A	3154	3019	0.00
5	A	3147	3012	50.03
6	A	3093	2960	20.78
7	A	3083	2951	99.20
8	A	3076	2944	14.44
9	A	3071	2939	0.84
10	A	3021	2892	62.51
11	A	1515	1450	3.50
12	A	1506	1442	1.99
13	A	1503	1439	15.84
14	A	1490	1426	6.83
15	A	1479	1415	1.66
16	A	1475	1412	0.32
17	A	1468	1405	1.30
18	A	1413	1353	25.94
19	A	1397	1337	27.09
20	A	1383	1324	0.12
21	A	1339	1282	3.00
22	A	1236	1183	125.71
23	A	1207	1155	47.92
24	A	1170	1120	0.09
25	A	1165	1115	8.62
26	A	1144	1095	16.66
27	A	1088	1041	16.12
28	A	934	894	12.27
29	A	929	889	0.00
30	A	902	864	1.22
31	A	799	765	8.00
32	A	543	520	1.56
33	A	411	394	8.45
34	A	361	346	2.56
35	A	329	315	0.04
36	A	307	294	2.19
37	A	251	241	0.12
38	A	184	176	1.14
39	A	48	46	4.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.696	-0.000	0.417
H2	1.543	-0.898	1.047
H3	2.738	-0.001	0.063
H4	1.544	0.899	1.045
O5	0.876	-0.001	-0.732
C6	-1.005	-1.274	0.249
H7	-2.105	-1.326	0.235
H8	-0.608	-2.172	-0.250
H9	-0.688	-1.288	1.305
C10	-1.004	1.274	0.249
H11	-2.105	1.328	0.234
H12	-0.687	1.288	1.305
H13	-0.607	2.172	-0.250
C14	-0.531	0.000	-0.478
H15	-0.968	0.000	-1.490

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1073	1.1007	1.1073	1.4116	2.9903	4.0301	3.2358	2.8512	2.9899	4.0298	2.8509	3.2350	2.4003	3.2762
H2	1.1073		1.7887	1.7968	2.1015	2.6962	3.7625	2.8166	2.2799	3.4413	4.3499	3.1341	3.9662	2.7270	3.6812
H3	1.1007	1.7887		1.7887	2.0250	3.9575	5.0246	4.0012	3.8648	3.9575	5.0246	3.8649	4.0011	3.3141	4.0187
H4	1.1073	1.7968	1.7887		2.1014	3.4425	4.3509	3.9676	3.1358	2.6960	3.7625	2.2803	2.8154	2.7273	3.6811
O5	1.4116	2.1015	2.0250	2.1014		2.4739	3.4032	2.6743	2.8729	2.4740	3.4032	2.8730	2.6743	1.4301	1.9938
C6	2.9903	2.6962	3.9575	3.4425	2.4739		1.1022	1.1015	1.1024	2.5477	2.8244	2.7890	3.5046	1.5410	2.1561
H7	4.0301	3.7625	5.0246	4.3509	3.4032	1.1022		1.7866	1.7764	2.8244	2.6543	3.1612	3.8371	2.1784	2.4554
H8	3.2358	2.8166	4.0012	3.9676	2.6743	1.1015	1.7866		1.7902	3.5046	3.8371	3.7944	4.3446	2.1856	2.5274
H9	2.8512	2.2799	3.8648	3.1358	2.8729	1.1024	1.7764	1.7902		2.7891	3.1614	2.5763	3.7945	2.2051	3.0903
C10	2.9899	3.4413	3.9575	2.6960	2.4740	2.5477	2.8244	3.5046	2.7891		1.1022	1.1024	1.1015	1.5410	2.1561
H11	4.0298	4.3499	5.0246	3.7625	3.4032	2.8244	2.6543	3.8371	3.1614	1.1022		1.7764	1.7865	2.1784	2.4553
H12	2.8509	3.1341	3.8649	2.2803	2.8730	2.7890	3.1612	3.7944	2.5763	1.1024	1.7764		1.7902	2.2051	3.0903
H13	3.2350	3.9662	4.0011	2.8154	2.6743	3.5046	3.8371	4.3446	3.7945	1.1015	1.7865	1.7902		2.1856	2.5274
C14	2.4003	2.7270	3.3141	2.7273	1.4301	1.5410	2.1784	2.1856	2.2051	1.5410	2.1784	2.2051	2.1856		1.1023
H15	3.2762	3.6812	4.0187	3.6811	1.9938	2.1561	2.4554	2.5274	3.0903	2.1561	2.4553	3.0903	2.5274	1.1023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.267	H2	C1	H3	108.208
H2	C1	H4	108.447	H2	C1	O5	112.519
H3	C1	H4	108.208	H3	C1	O5	106.767
H4	C1	O5	112.517	O5	C14	C6	112.687
O5	C14	C10	112.690	O5	C14	H15	103.103
C6	C14	C10	111.508	C6	C14	H15	108.158
H7	C6	H8	108.328	H7	C6	H9	107.372
H7	C6	C14	109.889	H8	C6	H9	108.643
H8	C6	C14	110.493	H9	C6	C14	111.995
C10	C14	H15	108.158	H11	C10	H12	107.373
H11	C10	H13	108.328	H11	C10	C14	109.888
H12	C10	H13	108.643	H12	C10	C14	111.995
H13	C10	C14	110.494

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

using model chemistry: B1B95/CEP-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
1	C	-0.470
2	H	0.156
3	H	0.209
4	H	0.156
5	O	-0.187
6	C	-0.500
7	H	0.150
8	H	0.181
9	H	0.138
10	C	-0.500
11	H	0.150
12	H	0.138
13	H	0.181
14	C	0.023
15	H	0.177

	x	y	z	Total
	-0.694	0.001	1.315	1.486
CHELPG
AIM
ESP

	x	y	z
x	7.346	0.000	0.141
y	0.000	6.859	-0.000
z	0.141	-0.000	6.070

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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