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	-268.221124
Energy at 298.15K	-268.230388
Nuclear repulsion energy	197.003698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3657	3617	34.62
2	A	3073	3040	6.87
3	A	3060	3026	11.85
4	A	3058	3024	9.67
5	A	3049	3016	9.89
6	A	2976	2944	9.24
7	A	2965	2933	12.56
8	A	2922	2890	23.56
9	A	1434	1419	9.83
10	A	1413	1397	5.09
11	A	1403	1387	3.18
12	A	1398	1382	3.07
13	A	1343	1328	13.27
14	A	1334	1319	29.22
15	A	1318	1304	41.24
16	A	1304	1290	26.36
17	A	1280	1266	17.84
18	A	1157	1144	17.56
19	A	1150	1138	10.88
20	A	1120	1108	13.15
21	A	947	936	9.84
22	A	924	914	4.11
23	A	897	887	2.28
24	A	886	876	2.77
25	A	827	818	2.80
26	A	503	497	4.99
27	A	460	455	4.83
28	A	341	337	0.67
29	A	288	284	6.09
30	A	262	260	53.62
31	A	219	217	67.46
32	A	192	189	3.80
33	A	147	145	5.42

Atom	x (Å)	y (Å)	z (Å)
O1	-1.876	-0.202	-0.172
H2	-2.189	0.266	0.627
O3	-0.625	-0.722	0.290
C4	1.654	-0.721	0.041
H5	1.793	-0.690	1.132
H6	1.605	-1.771	-0.275
H7	2.525	-0.249	-0.431
C8	0.409	1.447	0.100
H9	0.600	1.510	1.182
H10	1.191	2.016	-0.423
H11	-0.558	1.919	-0.125
C12	0.404	0.013	-0.341
H13	0.244	-0.046	-1.435

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9769	1.4313	3.5743	3.9244	3.8198	4.4095	2.8310	3.3010	3.7930	2.4971	2.2967	2.4732
H2	0.9769		1.8798	4.0105	4.1261	4.3996	4.8591	2.9021	3.1043	3.9481	2.4406	2.7793	3.2047
O3	1.4313	1.8798		2.2927	2.5608	2.5288	3.2668	2.4106	2.6979	3.3619	2.6737	1.4139	2.0473
C4	3.5743	4.0105	2.2927		1.1001	1.0978	1.0981	2.5010	2.7185	2.8144	3.4478	1.4991	2.1500
H5	3.9244	4.1261	2.5608	1.1001		1.7849	1.7816	2.7472	2.5026	3.1780	3.7294	2.1430	3.0665
H6	3.8198	4.3996	2.5288	1.0978	1.7849		1.7857	3.4538	3.7283	3.8125	4.2795	2.1519	2.4847
H7	4.4095	4.8591	3.2668	1.0981	1.7816	1.7857		2.7639	3.0667	2.6290	3.7816	2.1394	2.5006
C8	2.8310	2.9021	2.4106	2.5010	2.7472	3.4538	2.7639		1.1013	1.0991	1.0988	1.4999	2.1475
H9	3.3010	3.1043	2.6979	2.7185	2.5026	3.7283	3.0667	1.1013		1.7838	1.7935	2.1444	3.0657
H10	3.7930	3.9481	3.3619	2.8144	3.1780	3.8125	2.6290	1.0991	1.7838		1.7767	2.1529	2.4840
H11	2.4971	2.4406	2.6737	3.4478	3.7294	4.2795	3.7816	1.0988	1.7935	1.7767		2.1452	2.4939
C12	2.2967	2.7793	1.4139	1.4991	2.1430	2.1519	2.1394	1.4999	2.1444	2.1529	2.1452		1.1075
H13	2.4732	3.2047	2.0473	2.1500	3.0665	2.4847	2.5006	2.1475	3.0657	2.4840	2.4939	1.1075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.645	H2	O1	O3	100.938
O3	C12	C4	103.788	O3	C12	C8	111.609
O3	C12	H13	107.959	C4	C12	C8	113.012
C4	C12	H13	110.240	H5	C4	H6	108.598
H5	C4	H7	108.290	H5	C4	C12	110.128
H6	C4	H7	108.816	H6	C4	C12	110.981
H7	C4	C12	109.966	C8	C12	H13	109.983
H9	C8	H10	108.325	H9	C8	H11	109.218
H9	C8	C12	110.112	H10	C8	H11	107.876
H10	C8	C12	110.923	H11	C8	C12	110.323

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

using model chemistry: LSDA/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	O	-0.212
2	H	0.226
3	O	-0.161
4	C	-0.343
5	H	0.113
6	H	0.129
7	H	0.113
8	C	-0.364
9	H	0.113
10	H	0.116
11	H	0.116
12	C	0.059
13	H	0.095

	x	y	z	Total
	0.838	1.476	0.569	1.790
CHELPG
AIM
ESP

	x	y	z
x	8.521	-0.380	-0.077
y	-0.380	7.247	0.079
z	-0.077	0.079	6.584

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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