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	-233.028693
Energy at 298.15K
HF Energy	-233.552656
Nuclear repulsion energy	186.543158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3195	38.86
2	A'	3169	3169	54.72
3	A'	3099	3099	28.04
4	A'	3064	3064	44.44
5	A'	3019	3019	99.15
6	A'	3003	3003	55.62
7	A'	1551	1551	8.79
8	A'	1539	1539	8.81
9	A'	1532	1532	0.61
10	A'	1527	1527	14.21
11	A'	1503	1503	0.73
12	A'	1458	1458	22.91
13	A'	1450	1450	4.86
14	A'	1371	1371	0.69
15	A'	1227	1227	24.55
16	A'	1175	1175	41.89
17	A'	1135	1135	85.87
18	A'	1089	1089	0.69
19	A'	960	960	6.90
20	A'	922	922	22.01
21	A'	431	431	1.20
22	A'	408	408	3.78
23	A'	190	190	3.13
24	A"	3171	3171	101.00
25	A"	3143	3143	2.18
26	A"	3093	3093	80.27
27	A"	3051	3051	72.36
28	A"	1540	1540	12.92
29	A"	1528	1528	13.05
30	A"	1331	1331	0.01
31	A"	1283	1283	1.91
32	A"	1203	1203	3.21
33	A"	1169	1169	0.04
34	A"	925	925	1.88
35	A"	788	788	4.77
36	A"	229	229	6.14
37	A"	214	214	0.20
38	A"	98	98	0.50
39	A"	86	86	5.93

Atom	x (Å)	y (Å)	z (Å)
C1	-2.411	0.489	0.000
O2	-1.255	-0.372	0.000
C3	0.000	0.348	0.000
C4	1.133	-0.674	0.000
C5	2.514	0.003	0.000
H6	-3.287	-0.160	0.000
H7	-2.433	1.130	0.895
H8	-2.433	1.130	-0.895
H9	0.063	0.994	0.892
H10	0.063	0.994	-0.892
H11	1.024	-1.316	-0.881
H12	1.024	-1.316	0.881
H13	2.646	0.635	0.887
H14	2.646	0.635	-0.887
H15	3.313	-0.745	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4419	2.4154	3.7303	4.9497	1.0907	1.1007	1.1007	2.6780	2.6780	3.9797	3.9797	5.1362	5.1362	5.8561
O2	1.4419		1.4471	2.4071	3.7883	2.0430	2.1083	2.1083	2.0978	2.0978	2.6195	2.6195	4.1252	4.1252	4.5836
C3	2.4154	1.4471		1.5258	2.5380	3.3263	2.7077	2.7077	1.1036	1.1036	2.1433	2.1433	2.8051	2.8051	3.4889
C4	3.7303	2.4071	1.5258		1.5387	4.4498	4.0953	4.0953	2.1738	2.1738	1.0954	1.0954	2.1881	2.1881	2.1815
C5	4.9497	3.7883	2.5380	1.5387		5.8040	5.1524	5.1524	2.7910	2.7910	2.1766	2.1766	1.0966	1.0966	1.0946
H6	1.0907	2.0430	3.3263	4.4498	5.8040		1.7878	1.7878	3.6540	3.6540	4.5496	4.5496	6.0513	6.0513	6.6263
H7	1.1007	2.1083	2.7077	4.0953	5.1524	1.7878		1.7893	2.4993	3.0723	4.5922	4.2351	5.1027	5.4048	6.1103
H8	1.1007	2.1083	2.7077	4.0953	5.1524	1.7878	1.7893		3.0723	2.4993	4.2351	4.5922	5.4048	5.1027	6.1103
H9	2.6780	2.0978	1.1036	2.1738	2.7910	3.6540	2.4993	3.0723		1.7844	3.0670	2.5026	2.6080	3.1570	3.7932
H10	2.6780	2.0978	1.1036	2.1738	2.7910	3.6540	3.0723	2.4993	1.7844		2.5026	3.0670	3.1570	2.6080	3.7932
H11	3.9797	2.6195	2.1433	1.0954	2.1766	4.5496	4.5922	4.2351	3.0670	2.5026		1.7618	3.0919	2.5366	2.5183
H12	3.9797	2.6195	2.1433	1.0954	2.1766	4.5496	4.2351	4.5922	2.5026	3.0670	1.7618		2.5366	3.0919	2.5183
H13	5.1362	4.1252	2.8051	2.1881	1.0966	6.0513	5.1027	5.4048	2.6080	3.1570	3.0919	2.5366		1.7739	1.7709
H14	5.1362	4.1252	2.8051	2.1881	1.0966	6.0513	5.4048	5.1027	3.1570	2.6080	2.5366	3.0919	1.7739		1.7709
H15	5.8561	4.5836	3.4889	2.1815	1.0946	6.6263	6.1103	6.1103	3.7932	3.7932	2.5183	2.5183	1.7709	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.452	O2	C1	H6	106.727
O2	C1	H7	111.329	O2	C1	H8	111.329
O2	C3	C4	108.097	O2	C3	H9	109.927
O2	C3	H10	109.927	C3	C4	C5	111.828
C3	C4	H11	108.593	C3	C4	H12	108.593
C4	C3	H9	110.503	C4	C3	H10	110.503
C4	C5	H13	111.155	C4	C5	H14	111.155
C4	C5	H15	110.751	C5	C4	H11	110.312
C5	C4	H12	110.312	H6	C1	H7	109.337
H6	C1	H8	109.337	H7	C1	H8	108.739
H9	C3	H10	107.889	H11	C4	H12	107.061
H13	C5	H14	107.958	H13	C5	H15	107.838
H14	C5	H15	107.838

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

using model chemistry: wB97X-D/SDD

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	-0.440
2	O	-0.340
3	C	-0.174
4	C	-0.350
5	C	-0.640
6	H	0.222
7	H	0.188
8	H	0.188
9	H	0.169
10	H	0.169
11	H	0.203
12	H	0.203
13	H	0.194
14	H	0.194
15	H	0.213

	x	y	z	Total
	0.151	1.722	0.000	1.728
CHELPG
AIM
ESP

	x	y	z
x	8.116	-0.199	0.000
y	-0.199	6.198	0.000
z	0.000	0.000	6.023

<r²>	184.365
(<r²>)^1/2	13.578

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

using model chemistry: wB97X-D/SDD

States and conformations

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