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	-269.403920
Energy at 298.15K	-269.413246
Nuclear repulsion energy	194.929569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3617	40.50
2	A	3152	3041	14.91
3	A	3146	3036	14.65
4	A	3142	3032	28.60
5	A	3130	3021	13.54
6	A	3054	2947	14.85
7	A	3045	2939	17.30
8	A	3025	2919	29.15
9	A	1484	1432	6.20
10	A	1462	1411	3.17
11	A	1455	1404	2.46
12	A	1449	1399	2.00
13	A	1394	1345	4.93
14	A	1389	1340	26.72
15	A	1370	1322	30.65
16	A	1353	1306	11.91
17	A	1325	1279	28.75
18	A	1183	1142	4.54
19	A	1175	1134	30.40
20	A	1141	1101	15.48
21	A	972	938	2.66
22	A	947	913	3.11
23	A	921	888	2.04
24	A	912	880	6.60
25	A	832	803	3.43
26	A	505	487	5.47
27	A	469	452	4.00
28	A	348	336	0.56
29	A	289	279	2.25
30	A	261	252	33.60
31	A	219	212	81.30
32	A	201	194	10.25
33	A	139	135	5.35

Atom	x (Å)	y (Å)	z (Å)
O1	-1.898	-0.190	-0.190
H2	-2.268	0.191	0.623
O3	-0.650	-0.703	0.313
C4	1.660	-0.762	0.032
H5	1.822	-0.754	1.121
H6	1.579	-1.808	-0.298
H7	2.539	-0.309	-0.451
C8	0.449	1.471	0.103
H9	0.638	1.549	1.186
H10	1.248	2.013	-0.428
H11	-0.505	1.967	-0.127
C12	0.406	0.015	-0.332
H13	0.236	-0.043	-1.424

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9716	1.4398	3.6105	3.9839	3.8358	4.4459	2.8903	3.3690	3.8479	2.5688	2.3173	2.4689
H2	0.9716		1.8747	4.0857	4.2273	4.4322	4.9511	3.0486	3.2572	4.0972	2.6130	2.8454	3.2427
O3	1.4398	1.8747		2.3280	2.6009	2.5615	3.3027	2.4451	2.7375	3.3952	2.7101	1.4305	2.0583
C4	3.6105	4.0857	2.3280		1.1014	1.0996	1.1002	2.5417	2.7788	2.8436	3.4877	1.5195	2.1597
H5	3.9839	4.2273	2.6009	1.1014		1.7848	1.7844	2.8057	2.5905	3.2227	3.7916	2.1694	3.0816
H6	3.8358	4.4322	2.5615	1.0996	1.7848		1.7866	3.4914	3.7895	3.8380	4.3154	2.1674	2.4870
H7	4.4459	4.9511	3.3027	1.1002	1.7844	1.7866		2.8006	3.1221	2.6576	3.8147	2.1605	2.5141
C8	2.8903	3.0486	2.4451	2.5417	2.8057	3.4914	2.8006		1.1024	1.1013	1.0996	1.5207	2.1602
H9	3.3690	3.2572	2.7375	2.7788	2.5905	3.7895	3.1221	1.1024		1.7860	1.7903	2.1712	3.0832
H10	3.8479	4.0972	3.3952	2.8436	3.2227	3.8380	2.6576	1.1013	1.7860		1.7786	2.1709	2.4987
H11	2.5688	2.6130	2.7101	3.4877	3.7916	4.3154	3.8147	1.0996	1.7903	1.7786		2.1644	2.5038
C12	2.3173	2.8454	1.4305	1.5195	2.1694	2.1674	2.1605	1.5207	2.1712	2.1709	2.1644		1.1061
H13	2.4689	3.2427	2.0583	2.1597	3.0816	2.4870	2.5141	2.1602	3.0832	2.4987	2.5038	1.1061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.675	H2	O1	O3	100.244
O3	C12	C4	104.175	O3	C12	C8	111.859
O3	C12	H13	107.786	C4	C12	C8	113.453
C4	C12	H13	109.682	H5	C4	H6	108.368
H5	C4	H7	108.288	H5	C4	C12	110.726
H6	C4	H7	108.622	H6	C4	C12	110.677
H7	C4	C12	110.089	C8	C12	H13	109.636
H9	C8	H10	108.284	H9	C8	H11	108.791
H9	C8	C12	110.721	H10	C8	H11	107.836
H10	C8	C12	110.766	H11	C8	C12	110.356

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

using model chemistry: B3PW91/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	O	-0.158
2	H	0.180
3	O	-0.239
4	C	-0.058
5	H	0.049
6	H	0.055
7	H	0.047
8	C	-0.059
9	H	0.039
10	H	0.043
11	H	0.042
12	C	0.031
13	H	0.029

	x	y	z	Total
	0.674	1.357	0.613	1.635
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>	132.103
(<r²>)^1/2	11.494

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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