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	-232.432606
Energy at 298.15K
HF Energy	-233.347947
Nuclear repulsion energy	187.455708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3038	26.10
2	A'	3053	3036	27.65
3	A'	2974	2957	27.94
4	A'	2967	2950	25.57
5	A'	2882	2865	87.65
6	A'	2851	2834	46.50
7	A'	1455	1446	1.58
8	A'	1433	1424	6.72
9	A'	1426	1417	7.11
10	A'	1417	1409	2.70
11	A'	1405	1397	0.03
12	A'	1362	1354	21.61
13	A'	1348	1340	1.30
14	A'	1272	1264	5.45
15	A'	1178	1171	41.35
16	A'	1141	1134	144.81
17	A'	1091	1085	6.91
18	A'	1046	1040	2.33
19	A'	968	962	22.55
20	A'	885	879	7.15
21	A'	428	426	0.62
22	A'	396	393	2.44
23	A'	184	183	1.04
24	A"	3044	3026	47.78
25	A"	3014	2996	7.57
26	A"	2927	2910	65.67
27	A"	2878	2862	81.20
28	A"	1422	1414	6.70
29	A"	1399	1391	5.87
30	A"	1257	1250	0.20
31	A"	1208	1201	1.93
32	A"	1145	1139	4.73
33	A"	1115	1108	0.24
34	A"	868	863	2.10
35	A"	748	744	2.47
36	A"	240	239	2.54
37	A"	235	234	0.01
38	A"	112	111	1.94
39	A"	102	101	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-2.326	0.657	0.000
O2	-1.276	-0.288	0.000
C3	0.000	0.333	0.000
C4	1.074	-0.748	0.000
C5	2.491	-0.171	0.000
H6	-3.280	0.095	0.000
H7	-2.299	1.318	0.903
H8	-2.299	1.318	-0.903
H9	0.114	0.996	0.898
H10	0.114	0.996	-0.898
H11	0.917	-1.396	-0.889
H12	0.917	-1.396	0.889
H13	2.673	0.461	0.895
H14	2.673	0.461	-0.895
H15	3.253	-0.975	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4127	2.3485	3.6787	4.8873	1.1074	1.1187	1.1187	2.6218	2.6218	3.9399	3.9399	5.0827	5.0827	5.8128
O2	1.4127		1.4195	2.3945	3.7687	2.0398	2.1070	2.1070	2.0944	2.0944	2.6130	2.6130	4.1184	4.1184	4.5809
C3	2.3485	1.4195		1.5238	2.5410	3.2885	2.6591	2.6591	1.1217	1.1217	2.1495	2.1495	2.8220	2.8220	3.5060
C4	3.6787	2.3945	1.5238		1.5300	4.4343	4.0569	4.0569	2.1837	2.1837	1.1111	1.1111	2.1958	2.1958	2.1910
C5	4.8873	3.7687	2.5410	1.5300		5.7765	5.0964	5.0964	2.7958	2.7958	2.1833	2.1833	1.1104	1.1104	1.1080
H6	1.1074	2.0398	3.2885	4.4343	5.7765		1.8088	1.8088	3.6242	3.6242	4.5415	4.5415	6.0312	6.0312	6.6197
H7	1.1187	2.1070	2.6591	4.0569	5.0964	1.8088		1.8052	2.4344	3.0280	4.5735	4.2079	5.0460	5.3565	6.0743
H8	1.1187	2.1070	2.6591	4.0569	5.0964	1.8088	1.8052		3.0280	2.4344	4.2079	4.5735	5.3565	5.0460	6.0743
H9	2.6218	2.0944	1.1217	2.1837	2.7958	3.6242	2.4344	3.0280		1.7963	3.0916	2.5225	2.6149	3.1705	3.8136
H10	2.6218	2.0944	1.1217	2.1837	2.7958	3.6242	3.0280	2.4344	1.7963		2.5225	3.0916	3.1705	2.6149	3.8136
H11	3.9399	2.6130	2.1495	1.1111	2.1833	4.5415	4.5735	4.2079	3.0916	2.5225		1.7786	3.1167	2.5556	2.5345
H12	3.9399	2.6130	2.1495	1.1111	2.1833	4.5415	4.2079	4.5735	2.5225	3.0916	1.7786		2.5556	3.1167	2.5345
H13	5.0827	4.1184	2.8220	2.1958	1.1104	6.0312	5.0460	5.3565	2.6149	3.1705	3.1167	2.5556		1.7895	1.7883
H14	5.0827	4.1184	2.8220	2.1958	1.1104	6.0312	5.3565	5.0460	3.1705	2.6149	2.5556	3.1167	1.7895		1.7883
H15	5.8128	4.5809	3.5060	2.1910	1.1080	6.6197	6.0743	6.0743	3.8136	3.8136	2.5345	2.5345	1.7883	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.038	O2	C1	H6	107.458
O2	C1	H7	112.163	O2	C1	H8	112.163
O2	C3	C4	108.837	O2	C3	H9	110.462
O2	C3	H10	110.462	C3	C4	C5	112.627
C3	C4	H11	108.315	C3	C4	H12	108.315
C4	C3	H9	110.340	C4	C3	H10	110.340
C4	C5	H13	111.538	C4	C5	H14	111.538
C4	C5	H15	111.302	C5	C4	H11	110.511
C5	C4	H12	110.511	H6	C1	H7	108.694
H6	C1	H8	108.694	H7	C1	H8	107.577
H9	C3	H10	106.389	H11	C4	H12	106.327
H13	C5	H14	107.372	H13	C5	H15	107.432
H14	C5	H15	107.432

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

using model chemistry: PBEPBEultrafine/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	0.074
2	O	-0.278
3	C	0.107
4	C	-0.073
5	C	-0.070
6	H	0.037
7	H	0.015
8	H	0.015
9	H	0.007
10	H	0.007
11	H	0.030
12	H	0.030
13	H	0.034
14	H	0.034
15	H	0.032

	x	y	z	Total
	0.203	0.866	0.000	0.890
CHELPG
AIM
ESP

	x	y	z
x	9.573	-0.528	0.000
y	-0.528	7.260	0.000
z	0.000	0.000	6.934

<r²>	182.602
(<r²>)^1/2	13.513

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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