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	-271.716850
Energy at 298.15K	-271.727387
HF Energy	-271.716850
Nuclear repulsion energy	237.250625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3037	3025	23.09
2	A	3028	3016	29.15
3	A	3020	3008	43.62
4	A	3010	2999	42.62
5	A	2970	2958	16.64
6	A	2964	2952	25.31
7	A	2954	2943	25.13
8	A	2934	2923	31.69
9	A	2882	2871	20.15
10	A	2731	2720	157.09
11	A	1729	1722	168.83
12	A	1475	1469	4.26
13	A	1469	1464	10.06
14	A	1464	1459	4.71
15	A	1459	1453	7.84
16	A	1451	1446	0.37
17	A	1386	1380	9.20
18	A	1381	1376	1.40
19	A	1367	1362	1.67
20	A	1331	1326	8.01
21	A	1311	1306	0.37
22	A	1273	1268	3.52
23	A	1235	1230	1.09
24	A	1156	1151	1.46
25	A	1116	1111	3.38
26	A	1081	1077	3.36
27	A	1001	997	1.17
28	A	980	976	9.37
29	A	955	951	10.61
30	A	908	904	1.29
31	A	857	854	26.46
32	A	770	767	5.54
33	A	749	746	4.03
34	A	640	637	5.42
35	A	395	393	1.13
36	A	376	374	0.39
37	A	277	276	4.96
38	A	262	261	0.52
39	A	218	217	1.53
40	A	180	180	0.52
41	A	92	91	1.56
42	A	75	75	3.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.381	-0.714	0.211
C2	-0.088	0.088	0.381
C3	1.077	-0.666	-0.333
C4	2.485	-0.157	0.039
C5	-0.256	1.555	-0.056
O6	-2.429	-0.281	-0.228
H7	-1.295	-1.788	0.532
H8	0.127	0.046	1.469
H9	1.009	-1.739	-0.087
H10	0.928	-0.589	-1.423
H11	3.259	-0.749	-0.472
H12	2.632	0.893	-0.248
H13	2.663	-0.239	1.122
H14	-0.445	1.619	-1.137
H15	-1.113	2.016	0.451
H16	0.640	2.146	0.175

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5308	2.5172	3.9096	2.5460	1.2162	1.1244	2.1050	2.6172	2.8313	4.6893	4.3464	4.1720	2.8518	2.7538	3.5016
C2	1.5308		1.5602	2.6073	1.5395	2.4475	2.2360	1.1095	2.1818	2.1784	3.5534	2.9050	2.8674	2.1850	2.1852	2.1922
C3	2.5172	1.5602		1.5431	2.6047	3.5284	2.7626	2.1578	1.1031	1.1027	2.1879	2.2037	2.1946	2.8601	3.5506	2.8901
C4	3.9096	2.6073	1.5431		3.2335	4.9234	4.1464	2.7659	2.1674	2.1789	1.0997	1.0989	1.1009	3.6224	4.2245	2.9540
C5	2.5460	1.5395	2.6047	3.2335		2.8503	3.5494	2.1789	3.5286	2.8050	4.2232	2.9687	3.6226	1.0995	1.0979	1.0980
O6	1.2162	2.4475	3.5284	4.9234	2.8503		2.0333	3.0853	3.7370	3.5770	5.7122	5.1954	5.2682	2.8939	2.7338	3.9338
H7	1.1244	2.2360	2.7626	4.1464	3.5494	2.0333		2.5021	2.3860	3.1941	4.7771	4.8182	4.2909	3.8876	3.8095	4.3983
H8	2.1050	1.1095	2.1578	2.7659	2.1789	3.0853	2.5021		2.5268	3.0673	3.7694	3.1530	2.5756	3.0969	2.5409	2.5194
H9	2.6172	2.1818	1.1031	2.1674	3.5286	3.7370	2.3860	2.5268		1.7648	2.4877	3.0965	2.5394	3.8066	4.3472	3.9109
H10	2.8313	2.1784	1.1027	2.1789	2.8050	3.5770	3.1941	3.0673	1.7648		2.5219	2.5454	3.1000	2.6154	3.8040	3.1802
H11	4.6893	3.5534	2.1879	1.0997	4.2232	5.7122	4.7771	3.7694	2.4877	2.5219		1.7725	1.7770	4.4456	5.2551	3.9565
H12	4.3464	2.9050	2.2037	1.0989	2.9687	5.1954	4.8182	3.1530	3.0965	2.5454	1.7725		1.7776	3.2832	3.9719	2.3900
H13	4.1720	2.8674	2.1946	1.1009	3.6226	5.2682	4.2909	2.5756	2.5394	3.1000	1.7770	1.7776		4.2673	4.4491	3.2668
H14	2.8518	2.1850	2.8601	3.6224	1.0995	2.8939	3.8876	3.0969	3.8066	2.6154	4.4456	3.2832	4.2673		1.7688	1.7821
H15	2.7538	2.1852	3.5506	4.2245	1.0979	2.7338	3.8095	2.5409	4.3472	3.8040	5.2551	3.9719	4.4491	1.7688		1.7801
H16	3.5016	2.1922	2.8901	2.9540	1.0980	3.9338	4.3983	2.5194	3.9109	3.1802	3.9565	2.3900	3.2668	1.7821	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.042	C1	C2	C5	112.034
C1	C2	H8	104.605	C2	C1	O6	125.596
C2	C1	H7	113.843	C2	C3	C4	114.313
C2	C3	H9	108.796	C2	C3	H10	108.556
C2	C5	H14	110.674	C2	C5	H15	110.790
C2	C5	H16	111.333	C3	C2	C5	114.342
C3	C2	H8	106.624	C3	C4	H11	110.637
C3	C4	H12	111.941	C3	C4	H13	111.100
C4	C3	H9	108.837	C4	C3	H10	109.758
C5	C2	H8	109.608	O6	C1	H7	120.560
H9	C3	H10	106.272	H11	C4	H12	107.448
H11	C4	H13	107.709	H12	C4	H13	107.822
H14	C5	H15	107.211	H14	C5	H16	108.375
H15	C5	H16	108.319

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

using model chemistry: BLYP/6-311G**

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	0.165
2	C	-0.215
3	C	-0.214
4	C	-0.275
5	C	-0.246
6	O	-0.247
7	H	0.061
8	H	0.119
9	H	0.105
10	H	0.114
11	H	0.108
12	H	0.106
13	H	0.100
14	H	0.106
15	H	0.112
16	H	0.100

	x	y	z	Total
	2.477	-0.386	0.730	2.611
CHELPG
AIM
ESP

	x	y	z
x	10.777	-0.264	0.244
y	-0.264	9.286	-0.280
z	0.244	-0.280	7.717

<r²>	208.823
(<r²>)^1/2	14.451

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

using model chemistry: BLYP/6-311G**

States and conformations

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