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	-232.420173
Energy at 298.15K	-232.428581
Nuclear repulsion energy	176.641176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3004	22.34
2	A'	3128	2994	48.93
3	A'	3092	2959	3.68
4	A'	3053	2922	17.99
5	A'	2858	2736	109.00
6	A'	1849	1770	211.67
7	A'	1510	1445	16.35
8	A'	1502	1437	8.46
9	A'	1421	1360	1.28
10	A'	1407	1347	3.98
11	A'	1314	1258	0.52
12	A'	1186	1135	10.81
13	A'	1183	1132	0.12
14	A'	932	892	17.40
15	A'	852	815	22.48
16	A'	545	522	6.37
17	A'	336	322	6.76
18	A'	322	308	0.16
19	A'	224	214	1.07
20	A"	3138	3003	15.03
21	A"	3123	2989	3.53
22	A"	3051	2921	21.58
23	A"	1489	1425	1.32
24	A"	1486	1422	1.46
25	A"	1395	1335	4.00
26	A"	1344	1286	0.81
27	A"	1146	1096	0.78
28	A"	1000	957	0.30
29	A"	956	915	0.30
30	A"	928	888	1.51
31	A"	318	304	0.77
32	A"	207	198	0.04
33	A"	68	65	5.63

Atom	x (Å)	y (Å)	z (Å)
H1	0.310	0.564	2.159
H2	0.310	0.564	-2.159
H3	-1.031	1.328	-1.305
H4	-1.031	1.328	1.305
H5	0.569	2.056	1.258
H6	0.569	2.056	-1.258
C7	0.036	1.108	-1.258
C8	0.036	1.108	1.258
H9	1.423	0.037	0.000
C10	0.370	0.314	0.000
C11	-0.423	-0.961	0.000
H12	-1.525	-0.808	0.000
O13	0.036	-2.068	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3182	3.7922	1.7634	1.7625	3.7372	3.4704	1.0878	2.4858	2.1744	2.7432	3.1482	3.4153
H2	4.3182		1.7634	3.7922	3.7372	1.7625	1.0878	3.4704	2.4858	2.1744	2.7432	3.1482	3.4153
H3	3.7922	1.7634		2.6101	3.1075	1.7583	1.0902	2.7844	3.0646	2.1665	2.7042	2.5520	3.7913
H4	1.7634	3.7922	2.6101		1.7583	3.1075	2.7844	1.0902	3.0646	2.1665	2.7042	2.5520	3.7913
H5	1.7625	3.7372	3.1075	1.7583		2.5151	2.7404	1.0881	2.5277	2.1576	3.4162	3.7647	4.3444
H6	3.7372	1.7625	1.7583	3.1075	2.5151		1.0881	2.7404	2.5277	2.1576	3.4162	3.7647	4.3444
C7	3.4704	1.0878	1.0902	2.7844	2.7404	1.0881		2.5150	2.1569	1.5240	2.4642	2.7729	3.4155
C8	1.0878	3.4704	2.7844	1.0902	1.0881	2.7404	2.5150		2.1569	1.5240	2.4642	2.7729	3.4155
H9	2.4858	2.4858	3.0646	3.0646	2.5277	2.5277	2.1569	2.1569		1.0887	2.0985	3.0664	2.5203
C10	2.1744	2.1744	2.1665	2.1665	2.1576	2.1576	1.5240	1.5240	1.0887		1.5021	2.2026	2.4054
C11	2.7432	2.7432	2.7042	2.7042	3.4162	3.4162	2.4642	2.4642	2.0985	1.5021		1.1120	1.1983
H12	3.1482	3.1482	2.5520	2.5520	3.7647	3.7647	2.7729	2.7729	3.0664	2.2026	1.1120		2.0055
O13	3.4153	3.4153	3.7913	3.7913	4.3444	4.3444	3.4155	3.4155	2.5203	2.4054	1.1983	2.0055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.127	H1	C8	H5	108.192
H1	C8	C10	111.629	H2	C7	H3	108.127
H2	C7	H6	108.192	H2	C7	C10	111.629
H3	C7	H6	107.645	H3	C7	C10	110.846
H4	C8	H5	107.645	H4	C8	C10	110.846
H5	C8	C10	110.267	H6	C7	C10	110.267
C7	C10	C8	111.205	C7	C10	H9	110.175
C7	C10	C11	109.037	C8	C10	H9	110.175
C8	C10	C11	109.037	H9	C10	C11	107.109
C10	C11	H12	113.999	C10	C11	O13	125.573
H12	C11	O13	120.428

All results from a given calculation for CHOCH(CH₃)CH₃ (Propanal, 2-methyl-)

using model chemistry: B1B95/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	H	0.130
2	H	0.130
3	H	0.116
4	H	0.116
5	H	0.122
6	H	0.122
7	C	-0.361
8	C	-0.361
9	H	0.121
10	C	-0.070
11	C	0.138
12	H	0.056
13	O	-0.256

	x	y	z	Total
	-0.435	2.810	0.000	2.844
CHELPG
AIM
ESP

	x	y	z
x	7.040	-0.112	0.000
y	-0.112	8.401	0.000
z	0.000	0.000	7.140

<r²>	133.205
(<r²>)^1/2	11.541

All results from a given calculation for CHOCH(CH3)CH3 (Propanal, 2-methyl-)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for CHOCH(CH₃)CH₃ (Propanal, 2-methyl-)