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	-233.152369
Energy at 298.15K
HF Energy	-233.543802
Nuclear repulsion energy	189.130992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	2999	29.36
2	A'	3151	2995	25.98
3	A'	3078	2925	24.98
4	A'	3061	2909	19.44
5	A'	3018	2868	66.14
6	A'	2994	2846	37.57
7	A'	1546	1469	0.98
8	A'	1523	1447	12.66
9	A'	1519	1444	2.57
10	A'	1505	1430	0.86
11	A'	1500	1426	0.74
12	A'	1443	1372	27.16
13	A'	1426	1355	3.20
14	A'	1334	1268	3.34
15	A'	1265	1202	118.60
16	A'	1221	1161	74.47
17	A'	1142	1086	3.28
18	A'	1082	1028	5.38
19	A'	1032	981	21.32
20	A'	917	872	5.91
21	A'	451	429	0.68
22	A'	416	395	3.10
23	A'	194	185	1.45
24	A"	3142	2986	53.67
25	A"	3118	2964	2.19
26	A"	3069	2917	61.15
27	A"	3027	2877	64.59
28	A"	1514	1439	6.94
29	A"	1509	1434	6.23
30	A"	1318	1252	0.27
31	A"	1274	1210	2.73
32	A"	1210	1150	6.01
33	A"	1182	1124	0.00
34	A"	898	854	1.78
35	A"	761	723	1.19
36	A"	244	232	4.13
37	A"	226	214	0.08
38	A"	116	110	2.90
39	A"	109	104	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.309	0.658	0.000
O2	-1.267	-0.281	0.000
C3	0.000	0.329	0.000
C4	1.064	-0.753	0.000
C5	2.473	-0.167	0.000
H6	-3.251	0.107	0.000
H7	-2.272	1.303	0.891
H8	-2.272	1.303	-0.891
H9	0.113	0.977	0.887
H10	0.113	0.977	-0.887
H11	0.912	-1.387	-0.879
H12	0.912	-1.387	0.879
H13	2.641	0.457	0.884
H14	2.641	0.457	-0.884
H15	3.229	-0.955	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4021	2.3321	3.6562	4.8523	1.0915	1.1005	1.1005	2.5990	2.5990	3.9148	3.9148	5.0321	5.0321	5.7678
O2	1.4021		1.4060	2.3787	3.7418	2.0220	2.0765	2.0765	2.0673	2.0673	2.5970	2.5970	4.0742	4.0742	4.5464
C3	2.3321	1.4060		1.5175	2.5221	3.2589	2.6280	2.6280	1.1046	1.1046	2.1327	2.1327	2.7880	2.7880	3.4749
C4	3.6562	2.3787	1.5175		1.5258	4.4007	4.0191	4.0191	2.1642	2.1642	1.0950	1.0950	2.1751	2.1751	2.1741
C5	4.8523	3.7418	2.5221	1.5258		5.7310	5.0469	5.0469	2.7683	2.7683	2.1682	2.1682	1.0946	1.0946	1.0924
H6	1.0915	2.0220	3.2589	4.4007	5.7310		1.7836	1.7836	3.5866	3.5866	4.5098	4.5098	5.9687	5.9687	6.5670
H7	1.1005	2.0765	2.6280	4.0191	5.0469	1.7836		1.7820	2.4077	2.9932	4.5285	4.1681	4.9857	5.2922	6.0131
H8	1.1005	2.0765	2.6280	4.0191	5.0469	1.7836	1.7820		2.9932	2.4077	4.1681	4.5285	5.2922	4.9857	6.0131
H9	2.5990	2.0673	1.1046	2.1642	2.7683	3.5866	2.4077	2.9932		1.7746	3.0573	2.4951	2.5808	3.1301	3.7720
H10	2.5990	2.0673	1.1046	2.1642	2.7683	3.5866	2.9932	2.4077	1.7746		2.4951	3.0573	3.1301	2.5808	3.7720
H11	3.9148	2.5970	2.1327	1.0950	2.1682	4.5098	4.5285	4.1681	3.0573	2.4951		1.7590	3.0823	2.5281	2.5160
H12	3.9148	2.5970	2.1327	1.0950	2.1682	4.5098	4.1681	4.5285	2.4951	3.0573	1.7590		2.5281	3.0823	2.5160
H13	5.0321	4.0742	2.7880	2.1751	1.0946	5.9687	4.9857	5.2922	2.5808	3.1301	3.0823	2.5281		1.7677	1.7665
H14	5.0321	4.0742	2.7880	2.1751	1.0946	5.9687	5.2922	4.9857	3.1301	2.5808	2.5281	3.0823	1.7677		1.7665
H15	5.7678	4.5464	3.4749	2.1741	1.0924	6.5670	6.0131	6.0131	3.7720	3.7720	2.5160	2.5160	1.7665	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.295	O2	C1	H6	107.708
O2	C1	H7	111.576	O2	C1	H8	111.576
O2	C3	C4	108.853	O2	C3	H9	110.284
O2	C3	H10	110.284	C3	C4	C5	111.941
C3	C4	H11	108.360	C3	C4	H12	108.360
C4	C3	H9	110.263	C4	C3	H10	110.263
C4	C5	H13	111.138	C4	C5	H14	111.138
C4	C5	H15	111.189	C5	C4	H11	110.568
C5	C4	H12	110.568	H6	C1	H7	108.906
H6	C1	H8	108.906	H7	C1	H8	108.109
H9	C3	H10	106.886	H11	C4	H12	106.871
H13	C5	H14	107.706	H13	C5	H15	107.751
H14	C5	H15	107.751

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

using model chemistry: M06-2X/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
1	C	-0.090
2	O	-0.510
3	C	0.073
4	C	-0.241
5	C	-0.374
6	H	0.133
7	H	0.102
8	H	0.102
9	H	0.088
10	H	0.088
11	H	0.130
12	H	0.130
13	H	0.121
14	H	0.121
15	H	0.128

	x	y	z	Total
	0.230	1.104	0.000	1.127
CHELPG
AIM
ESP

	x	y	z
x	8.473	-0.382	0.000
y	-0.382	6.636	0.000
z	0.000	0.000	6.509

<r²>	179.703
(<r²>)^1/2	13.405

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

using model chemistry: M06-2X/6-31G**

States and conformations

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