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	-271.772051
Energy at 298.15K	-271.782750
HF Energy	-271.772051
Nuclear repulsion energy	238.941424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3008	19.92
2	A	3131	3000	25.45
3	A	3123	2991	38.92
4	A	3113	2982	38.92
5	A	3064	2936	16.66
6	A	3063	2935	20.19
7	A	3048	2920	23.07
8	A	3028	2901	31.75
9	A	2980	2855	20.11
10	A	2879	2758	128.32
11	A	1831	1754	161.45
12	A	1539	1474	3.14
13	A	1533	1469	7.87
14	A	1527	1463	4.55
15	A	1523	1459	7.34
16	A	1514	1450	0.47
17	A	1452	1391	9.03
18	A	1443	1382	0.70
19	A	1431	1371	3.33
20	A	1394	1335	7.47
21	A	1373	1316	0.57
22	A	1325	1269	1.72
23	A	1289	1235	0.36
24	A	1205	1155	1.45
25	A	1169	1119	4.11
26	A	1128	1081	4.21
27	A	1050	1006	0.36
28	A	1022	979	10.95
29	A	988	946	7.61
30	A	942	902	2.93
31	A	906	868	18.95
32	A	796	763	5.92
33	A	781	749	2.92
34	A	661	633	7.49
35	A	405	388	0.93
36	A	388	371	0.55
37	A	290	278	5.49
38	A	267	256	0.32
39	A	231	221	2.13
40	A	196	188	0.58
41	A	95	91	1.91
42	A	75	72	3.71

Atom	x (Å)	y (Å)	z (Å)
C1	-1.372	-0.707	0.209
C2	-0.086	0.081	0.388
C3	1.067	-0.673	-0.320
C4	2.463	-0.146	0.028
C5	-0.250	1.536	-0.054
O6	-2.408	-0.266	-0.235
H7	-1.303	-1.776	0.523
H8	0.126	0.044	1.472
H9	1.012	-1.738	-0.054
H10	0.910	-0.618	-1.406
H11	3.237	-0.741	-0.472
H12	2.596	0.895	-0.284
H13	2.647	-0.198	1.108
H14	-0.433	1.594	-1.133
H15	-1.105	2.000	0.446
H16	0.644	2.124	0.176

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5187	2.4955	3.8801	2.5219	1.2111	1.1159	2.0978	2.6101	2.7965	4.6583	4.3074	4.1497	2.8244	2.7305	3.4755
C2	1.5187		1.5482	2.5844	1.5297	2.4295	2.2239	1.1047	2.1696	2.1674	3.5286	2.8822	2.8401	2.1733	2.1736	2.1799
C3	2.4955	1.5482		1.5323	2.5849	3.5000	2.7465	2.1467	1.0992	1.0987	2.1760	2.1902	2.1820	2.8370	3.5276	2.8714
C4	3.8801	2.5844	1.5323		3.1934	4.8803	4.1334	2.7542	2.1556	2.1661	1.0957	1.0951	1.0970	3.5729	4.1848	2.9132
C5	2.5219	1.5297	2.5849	3.1934		2.8175	3.5227	2.1667	3.5084	2.7950	4.1847	2.9262	3.5711	1.0955	1.0938	1.0941
O6	1.2111	2.4295	3.5000	4.8803	2.8175		2.0192	3.0708	3.7279	3.5362	5.6698	5.1375	5.2315	2.8577	2.7011	3.8981
H7	1.1159	2.2239	2.7465	4.1334	3.5227	2.0192		2.5003	2.3859	3.1555	4.7609	4.7944	4.2934	3.8542	3.7815	4.3724
H8	2.0978	1.1047	2.1467	2.7542	2.1667	3.0708	2.5003		2.5077	3.0551	3.7508	3.1478	2.5593	3.0818	2.5280	2.5047
H9	2.6101	2.1696	1.0992	2.1556	3.5084	3.7279	2.3859	2.5077		1.7581	2.4733	3.0813	2.5289	3.7885	4.3243	3.8860
H10	2.7965	2.1674	1.0987	2.1661	2.7950	3.5362	3.1555	3.0551	1.7581		2.5104	2.5283	3.0847	2.6024	3.7871	3.1767
H11	4.6583	3.5286	2.1760	1.0957	4.1847	5.6698	4.7609	3.7508	2.4733	2.5104		1.7667	1.7708	4.3995	5.2153	3.9176
H12	4.3074	2.8822	2.1902	1.0951	2.9262	5.1375	4.7944	3.1478	3.0813	2.5283	1.7667		1.7709	3.2226	3.9306	2.3522
H13	4.1497	2.8401	2.1820	1.0970	3.5711	5.2315	4.2934	2.5593	2.5289	3.0847	1.7708	1.7709		4.2099	4.3988	3.2058
H14	2.8244	2.1733	2.8370	3.5729	1.0955	2.8577	3.8542	3.0818	3.7885	2.6024	4.3995	3.2226	4.2099		1.7631	1.7755
H15	2.7305	2.1736	3.5276	4.1848	1.0938	2.7011	3.7815	2.5280	4.3243	3.7871	5.2153	3.9306	4.3988	1.7631		1.7737
H16	3.4755	2.1799	2.8714	2.9132	1.0941	3.8981	4.3724	2.5047	3.8860	3.1767	3.9176	2.3522	3.2058	1.7755	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.909	C1	C2	C5	111.636
C1	C2	H8	105.099	C2	C1	O6	125.367
C2	C1	H7	114.289	C2	C3	C4	114.061
C2	C3	H9	108.888	C2	C3	H10	108.745
C2	C5	H14	110.671	C2	C5	H15	110.794
C2	C5	H16	111.278	C3	C2	C5	114.237
C3	C2	H8	106.845	C3	C4	H11	110.695
C3	C4	H12	111.864	C3	C4	H13	111.095
C4	C3	H9	108.884	C4	C3	H10	109.734
C5	C2	H8	109.611	O6	C1	H7	120.344
H9	C3	H10	106.234	H11	C4	H12	107.498
H11	C4	H13	107.731	H12	C4	H13	107.778
H14	C5	H15	107.277	H14	C5	H16	108.362
H15	C5	H16	108.323

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

using model chemistry: B3LYPultrafine/6-31G*

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	0.250
2	C	-0.150
3	C	-0.265
4	C	-0.445
5	C	-0.445
6	O	-0.385
7	H	0.099
8	H	0.145
9	H	0.138
10	H	0.147
11	H	0.150
12	H	0.154
13	H	0.145
14	H	0.156
15	H	0.162
16	H	0.144

	x	y	z	Total
	2.542	-0.424	0.777	2.692
CHELPG
AIM
ESP

	x	y	z
x	9.505	-0.231	0.274
y	-0.231	8.106	-0.259
z	0.274	-0.259	6.844

<r²>	205.197
(<r²>)^1/2	14.325

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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