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	-232.498307
Energy at 298.15K
HF Energy	-233.338927
Nuclear repulsion energy	187.599396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3015	32.71
2	A'	3064	3013	29.78
3	A'	2988	2939	34.13
4	A'	2981	2932	18.88
5	A'	2903	2856	84.34
6	A'	2871	2824	44.86
7	A'	1512	1487	1.15
8	A'	1491	1467	8.07
9	A'	1484	1460	5.85
10	A'	1474	1450	2.76
11	A'	1453	1429	0.98
12	A'	1396	1373	23.85
13	A'	1390	1367	2.20
14	A'	1303	1282	4.56
15	A'	1200	1180	31.74
16	A'	1145	1126	141.34
17	A'	1107	1089	10.69
18	A'	1046	1029	2.19
19	A'	970	954	22.27
20	A'	894	879	7.35
21	A'	431	423	0.58
22	A'	398	391	2.66
23	A'	187	184	1.27
24	A"	3054	3003	55.04
25	A"	3025	2975	5.95
26	A"	2943	2894	68.44
27	A"	2896	2848	76.89
28	A"	1483	1459	7.55
29	A"	1462	1438	5.61
30	A"	1287	1266	0.05
31	A"	1240	1220	1.59
32	A"	1174	1155	3.95
33	A"	1143	1124	0.06
34	A"	885	871	2.07
35	A"	754	742	2.40
36	A"	246	242	2.94
37	A"	234	230	0.05
38	A"	114	113	2.33
39	A"	105	103	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-2.325	0.664	0.000
O2	-1.278	-0.287	0.000
C3	0.000	0.333	0.000
C4	1.073	-0.752	0.000
C5	2.491	-0.173	0.000
H6	-3.274	0.105	0.000
H7	-2.294	1.318	0.899
H8	-2.294	1.318	-0.899
H9	0.114	0.989	0.894
H10	0.114	0.989	-0.894
H11	0.919	-1.395	-0.886
H12	0.919	-1.395	0.886
H13	2.671	0.455	0.891
H14	2.671	0.455	-0.891
H15	3.249	-0.975	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4141	2.3486	3.6811	4.8886	1.1018	1.1124	1.1124	2.6185	2.6185	3.9435	3.9435	5.0788	5.0788	5.8095
O2	1.4141		1.4206	2.3967	3.7716	2.0338	2.1016	2.1016	2.0901	2.0901	2.6160	2.6160	4.1158	4.1158	4.5789
C3	2.3486	1.4206		1.5256	2.5421	3.2822	2.6540	2.6540	1.1154	1.1154	2.1483	2.1483	2.8180	2.8180	3.5016
C4	3.6811	2.3967	1.5256		1.5325	4.4305	4.0536	4.0536	2.1797	2.1797	1.1053	1.1053	2.1921	2.1921	2.1872
C5	4.8886	3.7716	2.5421	1.5325		5.7723	5.0925	5.0925	2.7928	2.7928	2.1796	2.1796	1.1047	1.1047	1.1028
H6	1.1018	2.0338	3.2822	4.4305	5.7723		1.8006	1.8006	3.6146	3.6146	4.5408	4.5408	6.0215	6.0215	6.6114
H7	1.1124	2.1016	2.6540	4.0536	5.0925	1.8006		1.7983	2.4310	3.0211	4.5690	4.2059	5.0393	5.3478	6.0653
H8	1.1124	2.1016	2.6540	4.0536	5.0925	1.8006	1.7983		3.0211	2.4310	4.2059	4.5690	5.3478	5.0393	6.0653
H9	2.6185	2.0901	1.1154	2.1797	2.7928	3.6146	2.4310	3.0211		1.7888	3.0826	2.5166	2.6114	3.1634	3.8051
H10	2.6185	2.0901	1.1154	2.1797	2.7928	3.6146	3.0211	2.4310	1.7888		2.5166	3.0826	3.1634	2.6114	3.8051
H11	3.9435	2.6160	2.1483	1.1053	2.1796	4.5408	4.5690	4.2059	3.0826	2.5166		1.7717	3.1062	2.5478	2.5273
H12	3.9435	2.6160	2.1483	1.1053	2.1796	4.5408	4.2059	4.5690	2.5166	3.0826	1.7717		2.5478	3.1062	2.5273
H13	5.0788	4.1158	2.8180	2.1921	1.1047	6.0215	5.0393	5.3478	2.6114	3.1634	3.1062	2.5478		1.7822	1.7810
H14	5.0788	4.1158	2.8180	2.1921	1.1047	6.0215	5.3478	5.0393	3.1634	2.6114	2.5478	3.1062	1.7822		1.7810
H15	5.8095	4.5789	3.5016	2.1872	1.1028	6.6114	6.0653	6.0653	3.8051	3.8051	2.5273	2.5273	1.7810	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.890	O2	C1	H6	107.218
O2	C1	H7	112.022	O2	C1	H8	112.022
O2	C3	C4	108.823	O2	C3	H9	110.426
O2	C3	H10	110.426	C3	C4	C5	112.453
C3	C4	H11	108.425	C3	C4	H12	108.425
C4	C3	H9	110.271	C4	C3	H10	110.271
C4	C5	H13	111.416	C4	C5	H14	111.416
C4	C5	H15	111.138	C5	C4	H11	110.393
C5	C4	H12	110.393	H6	C1	H7	108.819
H6	C1	H8	108.819	H7	C1	H8	107.863
H9	C3	H10	106.615	H11	C4	H12	106.546
H13	C5	H14	107.535	H13	C5	H15	107.568
H14	C5	H15	107.568

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

using model chemistry: PBEPBEultrafine/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	-0.248
2	O	-0.413
3	C	-0.046
4	C	-0.299
5	C	-0.493
6	H	0.168
7	H	0.138
8	H	0.138
9	H	0.124
10	H	0.124
11	H	0.162
12	H	0.162
13	H	0.158
14	H	0.158
15	H	0.164

	x	y	z	Total
	0.246	0.970	0.000	1.000
CHELPG
AIM
ESP

	x	y	z
x	8.873	-0.455	0.000
y	-0.455	6.751	0.000
z	0.000	0.000	6.538

<r²>	182.256
(<r²>)^1/2	13.500

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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