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	-271.873188
Energy at 298.15K	-271.883914
HF Energy	-271.873188
Nuclear repulsion energy	239.503892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3004	18.90
2	A	3109	2995	24.91
3	A	3101	2988	36.43
4	A	3092	2979	37.27
5	A	3047	2935	19.56
6	A	3046	2934	14.68
7	A	3031	2920	24.21
8	A	3015	2905	28.52
9	A	2969	2860	18.41
10	A	2858	2753	118.44
11	A	1803	1737	194.38
12	A	1513	1457	4.33
13	A	1507	1452	11.77
14	A	1502	1447	5.91
15	A	1497	1442	8.84
16	A	1490	1435	0.43
17	A	1435	1383	9.60
18	A	1422	1370	1.48
19	A	1414	1362	3.68
20	A	1380	1329	5.64
21	A	1360	1310	0.94
22	A	1315	1267	3.10
23	A	1278	1231	0.94
24	A	1195	1152	1.27
25	A	1160	1118	3.49
26	A	1120	1079	3.34
27	A	1040	1002	0.39
28	A	1014	977	11.26
29	A	984	948	8.50
30	A	940	906	1.53
31	A	896	863	22.54
32	A	792	763	6.07
33	A	777	748	3.54
34	A	662	638	6.99
35	A	404	390	0.99
36	A	388	374	0.58
37	A	287	277	5.41
38	A	267	257	0.36
39	A	227	219	2.15
40	A	196	189	0.52
41	A	94	91	2.82
42	A	75	72	4.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.371	-0.700	0.212
C2	-0.088	0.086	0.385
C3	1.059	-0.673	-0.318
C4	2.456	-0.156	0.027
C5	-0.239	1.540	-0.054
O6	-2.404	-0.271	-0.237
H7	-1.304	-1.762	0.537
H8	0.119	0.047	1.466
H9	0.998	-1.733	-0.051
H10	0.903	-0.620	-1.401
H11	3.223	-0.757	-0.466
H12	2.598	0.879	-0.290
H13	2.638	-0.203	1.104
H14	-0.414	1.603	-1.130
H15	-1.089	2.010	0.441
H16	0.656	2.117	0.182

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5150	2.4876	3.8702	2.5243	1.2052	1.1126	2.0865	2.5978	2.7886	4.6437	4.3006	4.1371	2.8321	2.7350	3.4707
C2	1.5150		1.5451	2.5805	1.5259	2.4242	2.2180	1.1011	2.1633	2.1608	3.5207	2.8803	2.8340	2.1683	2.1694	2.1719
C3	2.4876	1.5451		1.5291	2.5790	3.4871	2.7395	2.1412	1.0952	1.0950	2.1700	2.1850	2.1763	2.8302	3.5199	2.8628
C4	3.8702	2.5805	1.5291		3.1849	4.8683	4.1208	2.7515	2.1494	2.1605	1.0919	1.0912	1.0932	3.5597	4.1747	2.9033
C5	2.5243	1.5259	2.5790	3.1849		2.8282	3.5198	2.1599	3.4989	2.7894	4.1745	2.9219	3.5573	1.0919	1.0903	1.0904
O6	1.2052	2.4242	3.4871	4.8683	2.8282		2.0084	3.0606	3.7075	3.5224	5.6518	5.1319	5.2174	2.8748	2.7189	3.9034
H7	1.1126	2.2180	2.7395	4.1208	3.5198	2.0084		2.4827	2.3764	3.1513	4.7443	4.7836	4.2769	3.8596	3.7800	4.3606
H8	2.0865	1.1011	2.1412	2.7515	2.1599	3.0606	2.4827		2.4985	3.0455	3.7427	3.1489	2.5566	3.0727	2.5223	2.4934
H9	2.5978	2.1633	1.0952	2.1494	3.4989	3.7075	2.3764	2.4985		1.7523	2.4644	3.0719	2.5226	3.7801	4.3139	3.8721
H10	2.7886	2.1608	1.0950	2.1605	2.7894	3.5224	3.1513	3.0455	1.7523		2.5050	2.5202	3.0756	2.5979	3.7783	3.1712
H11	4.6437	3.5207	2.1700	1.0919	4.1745	5.6518	4.7443	3.7427	2.4644	2.5050		1.7598	1.7645	4.3861	5.2026	3.9073
H12	4.3006	2.8803	2.1850	1.0912	2.9219	5.1319	4.7836	3.1489	3.0719	2.5202	1.7598		1.7654	3.2096	3.9247	2.3509
H13	4.1371	2.8340	2.1763	1.0932	3.5573	5.2174	4.2769	2.5566	2.5226	3.0756	1.7645	1.7654		4.1916	4.3847	3.1876
H14	2.8321	2.1683	2.8302	3.5597	1.0919	2.8748	3.8596	3.0727	3.7801	2.5979	4.3861	3.2096	4.1916		1.7574	1.7695
H15	2.7350	2.1694	3.5199	4.1747	1.0903	2.7189	3.7800	2.5223	4.3139	3.7783	5.2026	3.9247	4.3847	1.7574		1.7667
H16	3.4707	2.1719	2.8628	2.9033	1.0904	3.9034	4.3606	2.4934	3.8721	3.1712	3.9073	2.3509	3.1876	1.7695	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.764	C1	C2	C5	112.219
C1	C2	H8	104.683	C2	C1	O6	125.665
C2	C1	H7	114.281	C2	C3	C4	114.160
C2	C3	H9	108.849	C2	C3	H10	108.662
C2	C5	H14	110.757	C2	C5	H15	110.938
C2	C5	H16	111.137	C3	C2	C5	114.233
C3	C2	H8	106.829	C3	C4	H11	110.667
C3	C4	H12	111.918	C3	C4	H13	111.087
C4	C3	H9	108.859	C4	C3	H10	109.734
C5	C2	H8	109.547	O6	C1	H7	120.054
H9	C3	H10	106.279	H11	C4	H12	107.437
H11	C4	H13	107.712	H12	C4	H13	107.835
H14	C5	H15	107.283	H14	C5	H16	108.360
H15	C5	H16	108.229

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)

using model chemistry: B3LYPultrafine/TZVP

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	0.079
2	C	-0.017
3	C	-0.207
4	C	-0.365
5	C	-0.387
6	O	-0.268
7	H	0.063
8	H	0.124
9	H	0.117
10	H	0.119
11	H	0.129
12	H	0.123
13	H	0.111
14	H	0.118
15	H	0.138
16	H	0.124

	x	y	z	Total
	2.759	-0.458	0.859	2.926
CHELPG
AIM
ESP

	x	y	z
x	10.751	-0.246	0.295
y	-0.246	9.248	-0.280
z	0.295	-0.280	7.898

<r²>	205.128
(<r²>)^1/2	14.322

All results from a given calculation for C5H10O (2-methylbutyraldehyde)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)