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	-233.188675
Energy at 298.15K
HF Energy	-233.622215
Nuclear repulsion energy	189.444299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3134	21.51
2	A'	3110	3110	21.10
3	A'	3042	3042	23.42
4	A'	3029	3029	17.78
5	A'	3009	3009	62.63
6	A'	2981	2981	36.28
7	A'	1530	1530	4.89
8	A'	1513	1513	11.20
9	A'	1506	1506	3.87
10	A'	1494	1494	0.19
11	A'	1492	1492	1.09
12	A'	1431	1431	17.96
13	A'	1410	1410	1.88
14	A'	1329	1329	2.72
15	A'	1257	1257	82.05
16	A'	1210	1210	114.45
17	A'	1136	1136	4.10
18	A'	1075	1075	6.13
19	A'	1021	1021	20.34
20	A'	910	910	5.64
21	A'	449	449	0.67
22	A'	414	414	3.27
23	A'	192	192	1.32
24	A"	3104	3104	43.24
25	A"	3079	3079	1.77
26	A"	3058	3058	45.24
27	A"	3010	3010	42.14
28	A"	1505	1505	7.87
29	A"	1501	1501	8.06
30	A"	1315	1315	0.58
31	A"	1268	1268	2.62
32	A"	1206	1206	5.09
33	A"	1178	1178	0.12
34	A"	890	890	1.22
35	A"	749	749	1.36
36	A"	243	243	3.81
37	A"	201	201	0.10
38	A"	108	108	1.53
39	A"	99	99	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	-2.310	0.649	0.000
O2	-1.267	-0.285	0.000
C3	0.000	0.321	0.000
C4	1.069	-0.751	0.000
C5	2.469	-0.150	0.000
H6	-3.249	0.100	0.000
H7	-2.271	1.290	0.889
H8	-2.271	1.290	-0.889
H9	0.107	0.966	0.885
H10	0.107	0.966	-0.885
H11	0.925	-1.385	-0.877
H12	0.925	-1.385	0.877
H13	2.629	0.473	0.882
H14	2.629	0.473	-0.882
H15	3.231	-0.928	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4005	2.3330	3.6578	4.8454	1.0878	1.0966	1.0966	2.5932	2.5932	3.9207	3.9207	5.0202	5.0202	5.7613
O2	1.4005		1.4045	2.3821	3.7385	2.0192	2.0686	2.0686	2.0581	2.0581	2.6045	2.6045	4.0659	4.0659	4.5439
C3	2.3330	1.4045		1.5144	2.5137	3.2564	2.6241	2.6241	1.1004	1.1004	2.1297	2.1297	2.7772	2.7772	3.4644
C4	3.6578	2.3821	1.5144		1.5239	4.4012	4.0141	4.0141	2.1583	2.1583	1.0916	1.0916	2.1704	2.1704	2.1695
C5	4.8454	3.7385	2.5137	1.5239		5.7236	5.0330	5.0330	2.7584	2.7584	2.1632	2.1632	1.0912	1.0912	1.0891
H6	1.0878	2.0192	3.2564	4.4012	5.7236		1.7782	1.7782	3.5769	3.5769	4.5163	4.5163	5.9555	5.9555	6.5614
H7	1.0966	2.0686	2.6241	4.0141	5.0330	1.7782		1.7787	2.3997	2.9848	4.5264	4.1674	4.9677	5.2738	5.9986
H8	1.0966	2.0686	2.6241	4.0141	5.0330	1.7782	1.7787		2.9848	2.3997	4.1674	4.5264	5.2738	4.9677	5.9986
H9	2.5932	2.0581	1.1004	2.1583	2.7584	3.5769	2.3997	2.9848		1.7710	3.0499	2.4888	2.5700	3.1188	3.7592
H10	2.5932	2.0581	1.1004	2.1583	2.7584	3.5769	2.9848	2.3997	1.7710		2.4888	3.0499	3.1188	2.5700	3.7592
H11	3.9207	2.6045	2.1297	1.0916	2.1632	4.5163	4.5264	4.1674	3.0499	2.4888		1.7546	3.0741	2.5212	2.5096
H12	3.9207	2.6045	2.1297	1.0916	2.1632	4.5163	4.1674	4.5264	2.4888	3.0499	1.7546		2.5212	3.0741	2.5096
H13	5.0202	4.0659	2.7772	2.1704	1.0912	5.9555	4.9677	5.2738	2.5700	3.1188	3.0741	2.5212		1.7630	1.7614
H14	5.0202	4.0659	2.7772	2.1704	1.0912	5.9555	5.2738	4.9677	3.1188	2.5700	2.5212	3.0741	1.7630		1.7614
H15	5.7613	4.5439	3.4644	2.1695	1.0891	6.5614	5.9986	5.9986	3.7592	3.7592	2.5096	2.5096	1.7614	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.560	O2	C1	H6	107.820
O2	C1	H7	111.299	O2	C1	H8	111.299
O2	C3	C4	109.330	O2	C3	H9	109.905
O2	C3	H10	109.905	C3	C4	C5	111.652
C3	C4	H11	108.528	C3	C4	H12	108.528
C4	C3	H9	110.257	C4	C3	H10	110.257
C4	C5	H13	111.107	C4	C5	H14	111.107
C4	C5	H15	111.157	C5	C4	H11	110.509
C5	C4	H12	110.509	H6	C1	H7	108.990
H6	C1	H8	108.990	H7	C1	H8	108.395
H9	C3	H10	107.163	H11	C4	H12	106.968
H13	C5	H14	107.765	H13	C5	H15	107.771
H14	C5	H15	107.771

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

using model chemistry: M06-2X/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	-0.178
2	O	-0.605
3	C	-0.167
4	C	-0.289
5	C	-0.674
6	H	0.166
7	H	0.164
8	H	0.164
9	H	0.210
10	H	0.210
11	H	0.204
12	H	0.204
13	H	0.202
14	H	0.202
15	H	0.188

	x	y	z	Total
	0.286	1.107	0.000	1.143
CHELPG
AIM
ESP

	x	y	z
x	9.969	-0.452	0.000
y	-0.452	7.751	0.000
z	0.000	0.000	7.274

<r²>	179.639
(<r²>)^1/2	13.403

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

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

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