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	-233.224834
Energy at 298.15K
HF Energy	-233.226811
Nuclear repulsion energy	188.967505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3012	29.73
2	A'	3125	2998	32.38
3	A'	3061	2937	27.70
4	A'	3049	2925	24.34
5	A'	2995	2873	75.48
6	A'	2967	2847	42.42
7	A'	1541	1479	2.93
8	A'	1523	1461	7.25
9	A'	1518	1456	4.48
10	A'	1507	1446	1.82
11	A'	1489	1429	0.41
12	A'	1436	1377	18.94
13	A'	1425	1367	1.31
14	A'	1345	1290	2.77
15	A'	1238	1188	30.40
16	A'	1168	1121	134.14
17	A'	1135	1089	31.48
18	A'	1064	1021	3.01
19	A'	984	944	22.58
20	A'	916	879	6.00
21	A'	439	421	0.60
22	A'	410	393	2.97
23	A'	193	185	1.27
24	A"	3119	2992	60.86
25	A"	3093	2968	1.95
26	A"	3041	2918	59.72
27	A"	2995	2874	58.37
28	A"	1516	1455	6.71
29	A"	1502	1441	6.22
30	A"	1326	1273	0.30
31	A"	1279	1227	1.71
32	A"	1208	1159	6.04
33	A"	1180	1132	0.32
34	A"	910	873	1.52
35	A"	772	741	1.32
36	A"	240	231	1.07
37	A"	231	222	2.22
38	A"	112	107	1.99
39	A"	104	100	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.324	0.635	0.000
O2	-1.268	-0.298	0.000
C3	0.000	0.326	0.000
C4	1.077	-0.739	0.000
C5	2.479	-0.137	0.000
H6	-3.256	0.075	0.000
H7	-2.294	1.275	0.888
H8	-2.294	1.275	-0.888
H9	0.101	0.971	0.884
H10	0.101	0.971	-0.884
H11	0.937	-1.374	-0.876
H12	0.937	-1.374	0.876
H13	2.642	0.485	0.880
H14	2.642	0.485	-0.880
H15	3.240	-0.915	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4093	2.3447	3.6682	4.8646	1.0866	1.0955	1.0955	2.6036	2.6036	3.9285	3.9285	5.0461	5.0461	5.7759
O2	1.4093		1.4138	2.3862	3.7503	2.0222	2.0779	2.0779	2.0661	2.0661	2.6046	2.6046	4.0840	4.0840	4.5499
C3	2.3447	1.4138		1.5149	2.5216	3.2653	2.6365	2.6365	1.0986	1.0986	2.1293	2.1293	2.7894	2.7894	3.4695
C4	3.6682	2.3862	1.5149		1.5253	4.4084	4.0260	4.0260	2.1580	2.1580	1.0905	1.0905	2.1731	2.1731	2.1698
C5	4.8646	3.7503	2.5216	1.5253		5.7382	5.0558	5.0558	2.7677	2.7677	2.1617	2.1617	1.0903	1.0903	1.0885
H6	1.0866	2.0222	3.2653	4.4084	5.7382		1.7762	1.7762	3.5853	3.5853	4.5210	4.5210	5.9771	5.9771	6.5704
H7	1.0955	2.0779	2.6365	4.0260	5.0558	1.7762		1.7759	2.4146	2.9949	4.5347	4.1778	4.9988	5.3024	6.0173
H8	1.0955	2.0779	2.6365	4.0260	5.0558	1.7762	1.7759		2.9949	2.4146	4.1778	4.5347	5.3024	4.9988	6.0173
H9	2.6036	2.0661	1.0986	2.1580	2.7677	3.5853	2.4146	2.9949		1.7676	3.0480	2.4890	2.5867	3.1310	3.7667
H10	2.6036	2.0661	1.0986	2.1580	2.7677	3.5853	2.9949	2.4146	1.7676		2.4890	3.0480	3.1310	2.5867	3.7667
H11	3.9285	2.6046	2.1293	1.0905	2.1617	4.5210	4.5347	4.1778	3.0480	2.4890		1.7510	3.0734	2.5225	2.5061
H12	3.9285	2.6046	2.1293	1.0905	2.1617	4.5210	4.1778	4.5347	2.4890	3.0480	1.7510		2.5225	3.0734	2.5061
H13	5.0461	4.0840	2.7894	2.1731	1.0903	5.9771	4.9988	5.3024	2.5867	3.1310	3.0734	2.5225		1.7606	1.7588
H14	5.0461	4.0840	2.7894	2.1731	1.0903	5.9771	5.3024	4.9988	3.1310	2.5867	2.5225	3.0734	1.7606		1.7588
H15	5.7759	4.5499	3.4695	2.1698	1.0885	6.5704	6.0173	6.0173	3.7667	3.7667	2.5061	2.5061	1.7588	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.307	O2	C1	H6	107.532
O2	C1	H7	111.499	O2	C1	H8	111.499
O2	C3	C4	109.082	O2	C3	H9	110.013
O2	C3	H10	110.013	C3	C4	C5	112.080
C3	C4	H11	108.530	C3	C4	H12	108.530
C4	C3	H9	110.303	C4	C3	H10	110.303
C4	C5	H13	111.277	C4	C5	H14	111.277
C4	C5	H15	111.126	C5	C4	H11	110.360
C5	C4	H12	110.360	H6	C1	H7	108.977
H6	C1	H8	108.977	H7	C1	H8	108.303
H9	C3	H10	107.112	H11	C4	H12	106.814
H13	C5	H14	107.680	H13	C5	H15	107.650
H14	C5	H15	107.650

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.123
2	O	-0.281
3	C	0.036
4	C	-0.177
5	C	-0.345
6	H	0.115
7	H	0.067
8	H	0.067
9	H	0.056
10	H	0.056
11	H	0.106
12	H	0.106
13	H	0.101
14	H	0.101
15	H	0.115

	x	y	z	Total
	0.219	1.049	0.000	1.071
CHELPG
AIM
ESP

	x	y	z
x	9.752	-0.445	0.000
y	-0.445	7.551	0.000
z	0.000	0.000	7.180

<r²>	180.709
(<r²>)^1/2	13.443

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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