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	-233.259872
Energy at 298.15K
HF Energy	-233.223191
Nuclear repulsion energy	188.926056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3140	27.03
2	A'	3121	3121	31.39
3	A'	3055	3055	26.27
4	A'	3045	3045	24.98
5	A'	2995	2995	76.15
6	A'	2965	2965	44.00
7	A'	1539	1539	4.67
8	A'	1523	1523	5.87
9	A'	1518	1518	5.08
10	A'	1508	1508	2.02
11	A'	1490	1490	0.20
12	A'	1435	1435	16.25
13	A'	1424	1424	1.24
14	A'	1345	1345	2.93
15	A'	1239	1239	29.15
16	A'	1168	1168	137.93
17	A'	1134	1134	30.42
18	A'	1062	1062	3.06
19	A'	982	982	23.94
20	A'	915	915	5.68
21	A'	439	439	0.62
22	A'	410	410	3.20
23	A'	194	194	1.40
24	A"	3115	3115	57.36
25	A"	3089	3089	2.32
26	A"	3043	3043	54.31
27	A"	2994	2994	52.43
28	A"	1517	1517	7.01
29	A"	1506	1506	7.19
30	A"	1326	1326	0.29
31	A"	1279	1279	1.66
32	A"	1206	1206	5.50
33	A"	1180	1180	0.27
34	A"	908	908	1.24
35	A"	769	769	1.25
36	A"	242	242	0.92
37	A"	232	232	2.55
38	A"	114	114	2.63
39	A"	105	105	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-2.328	0.630	0.000
O2	-1.268	-0.298	0.000
C3	0.000	0.325	0.000
C4	1.079	-0.738	0.000
C5	2.480	-0.131	0.000
H6	-3.256	0.066	0.000
H7	-2.298	1.269	0.889
H8	-2.298	1.269	-0.889
H9	0.099	0.970	0.885
H10	0.099	0.970	-0.885
H11	0.942	-1.374	-0.876
H12	0.942	-1.374	0.876
H13	2.641	0.491	0.881
H14	2.641	0.491	-0.881
H15	3.243	-0.907	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4085	2.3474	3.6714	4.8670	1.0866	1.0954	1.0954	2.6050	2.6050	3.9333	3.9333	5.0484	5.0484	5.7788
O2	1.4085		1.4132	2.3884	3.7513	2.0214	2.0755	2.0755	2.0639	2.0639	2.6091	2.6091	4.0846	4.0846	4.5521
C3	2.3474	1.4132		1.5156	2.5212	3.2667	2.6381	2.6381	1.0989	1.0989	2.1312	2.1312	2.7893	2.7893	3.4695
C4	3.6714	2.3884	1.5156		1.5262	4.4097	4.0281	4.0281	2.1593	2.1593	1.0909	1.0909	2.1744	2.1744	2.1703
C5	4.8670	3.7513	2.5212	1.5262		5.7393	5.0569	5.0569	2.7681	2.7681	2.1625	2.1625	1.0905	1.0905	1.0887
H6	1.0866	2.0214	3.2667	4.4097	5.7393		1.7770	1.7770	3.5857	3.5857	4.5238	4.5238	5.9784	5.9784	6.5719
H7	1.0954	2.0755	2.6381	4.0281	5.0569	1.7770		1.7774	2.4151	2.9962	4.5382	4.1811	5.0000	5.3038	6.0189
H8	1.0954	2.0755	2.6381	4.0281	5.0569	1.7770	1.7774		2.9962	2.4151	4.1811	4.5382	5.3038	5.0000	6.0189
H9	2.6050	2.0639	1.0989	2.1593	2.7681	3.5857	2.4151	2.9962		1.7692	3.0502	2.4908	2.5872	3.1320	3.7673
H10	2.6050	2.0639	1.0989	2.1593	2.7681	3.5857	2.9962	2.4151	1.7692		2.4908	3.0502	3.1320	2.5872	3.7673
H11	3.9333	2.6091	2.1312	1.0909	2.1625	4.5238	4.5382	4.1811	3.0502	2.4908		1.7519	3.0747	2.5235	2.5062
H12	3.9333	2.6091	2.1312	1.0909	2.1625	4.5238	4.1811	4.5382	2.4908	3.0502	1.7519		2.5235	3.0747	2.5062
H13	5.0484	4.0846	2.7893	2.1744	1.0905	5.9784	5.0000	5.3038	2.5872	3.1320	3.0747	2.5235		1.7612	1.7588
H14	5.0484	4.0846	2.7893	2.1744	1.0905	5.9784	5.3038	5.0000	3.1320	2.5872	2.5235	3.0747	1.7612		1.7588
H15	5.7788	4.5521	3.4695	2.1703	1.0887	6.5719	6.0189	6.0189	3.7673	3.7673	2.5062	2.5062	1.7588	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.588	O2	C1	H6	107.517
O2	C1	H7	111.359	O2	C1	H8	111.359
O2	C3	C4	109.220	O2	C3	H9	109.854
O2	C3	H10	109.854	C3	C4	C5	111.964
C3	C4	H11	108.608	C3	C4	H12	108.608
C4	C3	H9	110.340	C4	C3	H10	110.340
C4	C5	H13	111.310	C4	C5	H14	111.310
C4	C5	H15	111.085	C5	C4	H11	110.336
C5	C4	H12	110.336	H6	C1	H7	109.055
H6	C1	H8	109.055	H7	C1	H8	108.448
H9	C3	H10	107.213	H11	C4	H12	106.830
H13	C5	H14	107.707	H13	C5	H15	107.624
H14	C5	H15	107.624

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	-0.072
2	O	-0.631
3	C	-0.050
4	C	-0.117
5	C	-0.505
6	H	0.134
7	H	0.122
8	H	0.122
9	H	0.140
10	H	0.140
11	H	0.135
12	H	0.135
13	H	0.151
14	H	0.151
15	H	0.142

	x	y	z	Total
	0.276	1.116	0.000	1.149
CHELPG
AIM
ESP

	x	y	z
x	10.127	-0.424	0.000
y	-0.424	7.886	0.000
z	0.000	0.000	7.396

<r²>	180.930
(<r²>)^1/2	13.451

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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