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	-269.459128
Energy at 298.15K	-269.468220
Nuclear repulsion energy	191.962678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3573	3564	14.60
2	A	3040	3032	28.92
3	A	3038	3030	25.66
4	A	3029	3022	50.78
5	A	3014	3006	21.72
6	A	2968	2961	20.44
7	A	2958	2950	22.24
8	A	2941	2934	24.41
9	A	1496	1492	8.77
10	A	1477	1473	3.06
11	A	1468	1464	3.90
12	A	1460	1456	2.96
13	A	1386	1383	6.69
14	A	1368	1365	19.22
15	A	1349	1345	7.57
16	A	1332	1329	10.30
17	A	1292	1288	48.98
18	A	1165	1162	5.18
19	A	1129	1126	26.22
20	A	1103	1100	10.45
21	A	930	928	2.01
22	A	910	908	0.16
23	A	857	855	8.58
24	A	828	826	6.84
25	A	786	784	5.36
26	A	476	474	6.86
27	A	457	455	3.92
28	A	342	341	0.60
29	A	274	273	2.71
30	A	247	246	22.02
31	A	202	202	59.35
32	A	192	191	57.03
33	A	133	132	5.77

Atom	x (Å)	y (Å)	z (Å)
O1	-1.947	-0.181	-0.200
H2	-2.338	0.139	0.640
O3	-0.647	-0.713	0.326
C4	1.683	-0.776	0.026
H5	1.849	-0.774	1.113
H6	1.596	-1.818	-0.310
H7	2.562	-0.326	-0.458
C8	0.466	1.488	0.108
H9	0.658	1.562	1.189
H10	1.261	2.035	-0.421
H11	-0.488	1.983	-0.115
C12	0.420	0.020	-0.337
H13	0.238	-0.041	-1.424

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9796	1.5001	3.6850	4.0600	3.9043	4.5181	2.9498	3.4276	3.9052	2.6104	2.3787	2.5082
H2	0.9796		1.9195	4.1689	4.3114	4.4950	5.0423	3.1570	3.3616	4.2045	2.7188	2.9277	3.3054
O3	1.5001	1.9195		2.3496	2.6176	2.5795	3.3253	2.4766	2.7609	3.4285	2.7367	1.4538	2.0730
C4	3.6850	4.1689	2.3496		1.0999	1.0980	1.0995	2.5722	2.8058	2.8780	3.5138	1.5364	2.1745
H5	4.0600	4.3114	2.6176	1.0999		1.7829	1.7817	2.8358	2.6233	3.2545	3.8174	2.1851	3.0931
H6	3.9043	4.4950	2.5795	1.0980	1.7829		1.7839	3.5192	3.8148	3.8697	4.3393	2.1822	2.4986
H7	4.5181	5.0423	3.3253	1.0995	1.7817	1.7839		2.8288	3.1465	2.6957	3.8405	2.1731	2.5326
C8	2.9498	3.1570	2.4766	2.5722	2.8358	3.5192	2.8288		1.1010	1.1007	1.0978	1.5353	2.1762
H9	3.4276	3.3616	2.7609	2.8058	2.6233	3.8148	3.1465	1.1010		1.7842	1.7869	2.1827	3.0941
H10	3.9052	4.2045	3.4285	2.8780	3.2545	3.8697	2.6957	1.1007	1.7842		1.7770	2.1861	2.5224
H11	2.6104	2.7188	2.7367	3.5138	3.8174	4.3393	3.8405	1.0978	1.7869	1.7770		2.1743	2.5170
C12	2.3787	2.9277	1.4538	1.5364	2.1851	2.1822	2.1731	1.5353	2.1827	2.1861	2.1743		1.1037
H13	2.5082	3.3054	2.0730	2.1745	3.0931	2.4986	2.5326	2.1762	3.0941	2.5224	2.5170	1.1037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.259	H2	O1	O3	99.285
O3	C12	C4	103.551	O3	C12	C8	111.871
O3	C12	H13	107.508	C4	C12	C8	113.731
C4	C12	H13	109.821	H5	C4	H6	108.420
H5	C4	H7	108.213	H5	C4	C12	110.881
H6	C4	H7	108.539	H6	C4	C12	110.753
H7	C4	C12	109.958	C8	C12	H13	110.031
H9	C8	H10	108.267	H9	C8	H11	108.714
H9	C8	C12	110.700	H10	C8	H11	107.858
H10	C8	C12	110.983	H11	C8	C12	110.229

All results from a given calculation for C₃H₈O₂ (Hydroperoxide, 1-methylethyl)

using model chemistry: BLYP/6-311G*

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	O	-0.392
2	H	0.387
3	O	-0.226
4	C	-0.599
5	H	0.201
6	H	0.215
7	H	0.202
8	C	-0.596
9	H	0.190
10	H	0.193
11	H	0.203
12	C	0.038
13	H	0.185

	x	y	z	Total
	0.721	1.298	0.690	1.638
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	136.308
(<r²>)^1/2	11.675

All results from a given calculation for C3H8O2 (Hydroperoxide, 1-methylethyl)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₃H₈O₂ (Hydroperoxide, 1-methylethyl)