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	-233.222913
Energy at 298.15K
HF Energy	-233.421279
Nuclear repulsion energy	188.810887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3030	27.26
2	A'	3138	3020	30.52
3	A'	3063	2947	26.66
4	A'	3047	2932	28.43
5	A'	2990	2877	81.93
6	A'	2962	2850	45.84
7	A'	1497	1440	6.33
8	A'	1480	1424	4.66
9	A'	1473	1417	6.37
10	A'	1466	1410	2.54
11	A'	1451	1396	0.45
12	A'	1410	1357	12.87
13	A'	1392	1339	4.18
14	A'	1313	1264	3.00
15	A'	1226	1180	54.80
16	A'	1187	1142	132.06
17	A'	1127	1085	10.38
18	A'	1079	1038	3.06
19	A'	1004	966	23.02
20	A'	910	876	6.24
21	A'	442	425	0.64
22	A'	411	395	2.91
23	A'	194	187	1.27
24	A"	3128	3010	58.01
25	A"	3103	2986	2.04
26	A"	3046	2931	55.54
27	A"	2996	2883	58.73
28	A"	1472	1416	7.31
29	A"	1459	1403	8.35
30	A"	1300	1251	0.28
31	A"	1254	1207	1.82
32	A"	1183	1138	4.62
33	A"	1156	1112	0.24
34	A"	890	856	1.29
35	A"	755	726	1.72
36	A"	238	229	0.90
37	A"	226	218	2.41
38	A"	107	103	2.97
39	A"	105	101	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.316	0.649	0.000
O2	-1.270	-0.289	0.000
C3	0.000	0.324	0.000
C4	1.072	-0.745	0.000
C5	2.475	-0.153	0.000
H6	-3.259	0.092	0.000
H7	-2.279	1.295	0.896
H8	-2.279	1.295	-0.896
H9	0.105	0.975	0.891
H10	0.105	0.975	-0.891
H11	0.928	-1.385	-0.882
H12	0.928	-1.385	0.882
H13	2.646	0.473	0.888
H14	2.646	0.473	-0.888
H15	3.236	-0.944	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4046	2.3383	3.6631	4.8570	1.0960	1.1051	1.1051	2.5993	2.5993	3.9289	3.9289	5.0437	5.0437	5.7758
O2	1.4046		1.4104	2.3861	3.7475	2.0252	2.0810	2.0810	2.0690	2.0690	2.6098	2.6098	4.0876	4.0876	4.5539
C3	2.3383	1.4104		1.5136	2.5203	3.2675	2.6347	2.6347	1.1082	1.1082	2.1354	2.1354	2.7952	2.7952	3.4756
C4	3.6631	2.3861	1.5136		1.5225	4.4113	4.0243	4.0243	2.1647	2.1647	1.0997	1.0997	2.1794	2.1794	2.1735
C5	4.8570	3.7475	2.5203	1.5225		5.7393	5.0499	5.0499	2.7719	2.7719	2.1656	2.1656	1.0997	1.0997	1.0976
H6	1.0960	2.0252	3.2675	4.4113	5.7393		1.7917	1.7917	3.5900	3.5900	4.5269	4.5269	5.9841	5.9841	6.5777
H7	1.1051	2.0810	2.6347	4.0243	5.0499	1.7917		1.7921	2.4054	2.9965	4.5423	4.1797	4.9938	5.3028	6.0197
H8	1.1051	2.0810	2.6347	4.0243	5.0499	1.7917	1.7921		2.9965	2.4054	4.1797	4.5423	5.3028	4.9938	6.0197
H9	2.5993	2.0690	1.1082	2.1647	2.7719	3.5900	2.4054	2.9965		1.7817	3.0644	2.4995	2.5908	3.1424	3.7790
H10	2.5993	2.0690	1.1082	2.1647	2.7719	3.5900	2.9965	2.4054	1.7817		2.4995	3.0644	3.1424	2.5908	3.7790
H11	3.9289	2.6098	2.1354	1.0997	2.1656	4.5269	4.5423	4.1797	3.0644	2.4995		1.7643	3.0885	2.5313	2.5106
H12	3.9289	2.6098	2.1354	1.0997	2.1656	4.5269	4.1797	4.5423	2.4995	3.0644	1.7643		2.5313	3.0885	2.5106
H13	5.0437	4.0876	2.7952	2.1794	1.0997	5.9841	4.9938	5.3028	2.5908	3.1424	3.0885	2.5313		1.7751	1.7727
H14	5.0437	4.0876	2.7952	2.1794	1.0997	5.9841	5.3028	4.9938	3.1424	2.5908	2.5313	3.0885	1.7751		1.7727
H15	5.7758	4.5539	3.4756	2.1735	1.0976	6.5777	6.0197	6.0197	3.7790	3.7790	2.5106	2.5106	1.7727	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.332	O2	C1	H6	107.534
O2	C1	H7	111.469	O2	C1	H8	111.469
O2	C3	C4	109.332	O2	C3	H9	109.890
O2	C3	H10	109.890	C3	C4	C5	112.218
C3	C4	H11	108.566	C3	C4	H12	108.566
C4	C3	H9	110.353	C4	C3	H10	110.353
C4	C5	H13	111.412	C4	C5	H14	111.412
C4	C5	H15	111.069	C5	C4	H11	110.313
C5	C4	H12	110.313	H6	C1	H7	108.980
H6	C1	H8	108.980	H7	C1	H8	108.354
H9	C3	H10	106.998	H11	C4	H12	106.684
H13	C5	H14	107.624	H13	C5	H15	107.565
H14	C5	H15	107.565

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)

using model chemistry: HSEh1PBE/aug-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	0.765
2	O	-0.563
3	C	0.854
4	C	0.559
5	C	0.460
6	H	-0.330
7	H	-0.100
8	H	-0.100
9	H	-0.311
10	H	-0.311
11	H	-0.243
12	H	-0.243
13	H	-0.137
14	H	-0.137
15	H	-0.161

	x	y	z	Total
	0.293	1.025	0.000	1.066
CHELPG
AIM
ESP

	x	y	z
x	10.394	-0.446	0.000
y	-0.446	8.220	0.000
z	0.000	0.000	7.704

<r²>	180.630
(<r²>)^1/2	13.440

All results from a given calculation for C4H10O (Methyl propyl ether)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)