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	-271.580451
Energy at 298.15K	-271.591222
HF Energy	-271.268728
Nuclear repulsion energy	240.099127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3008	18.66
2	A	3142	2999	24.91
3	A	3137	2994	33.82
4	A	3127	2984	35.15
5	A	3081	2940	20.40
6	A	3071	2931	14.24
7	A	3058	2919	23.65
8	A	3043	2905	28.54
9	A	3007	2870	17.83
10	A	2903	2771	115.27
11	A	1778	1697	163.77
12	A	1527	1457	3.44
13	A	1520	1451	10.33
14	A	1515	1446	6.54
15	A	1511	1442	8.56
16	A	1501	1432	0.43
17	A	1448	1382	8.92
18	A	1436	1370	1.72
19	A	1427	1362	3.36
20	A	1394	1330	5.10
21	A	1374	1312	1.07
22	A	1326	1266	2.67
23	A	1290	1231	0.90
24	A	1209	1154	1.31
25	A	1174	1121	3.21
26	A	1130	1078	3.17
27	A	1054	1006	0.14
28	A	1026	980	10.86
29	A	991	946	7.11
30	A	947	904	1.96
31	A	910	869	19.67
32	A	800	763	5.52
33	A	787	751	2.95
34	A	668	638	7.27
35	A	409	390	0.81
36	A	389	371	0.54
37	A	293	280	4.80
38	A	264	252	0.49
39	A	233	222	2.63
40	A	199	189	0.34
41	A	93	88	2.92
42	A	73	70	4.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.372	-0.692	0.221
C2	-0.086	0.082	0.403
C3	1.048	-0.688	-0.301
C4	2.443	-0.150	0.006
C5	-0.224	1.530	-0.048
O6	-2.391	-0.256	-0.263
H7	-1.327	-1.746	0.566
H8	0.121	0.047	1.482
H9	0.999	-1.739	-0.004
H10	0.870	-0.661	-1.380
H11	3.206	-0.766	-0.470
H12	2.572	0.870	-0.356
H13	2.633	-0.152	1.081
H14	-0.383	1.583	-1.126
H15	-1.078	2.006	0.431
H16	0.669	2.103	0.198

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5119	2.4758	3.8598	2.5157	1.2097	1.1095	2.0888	2.6020	2.7561	4.6312	4.2810	4.1321	2.8225	2.7220	3.4610
C2	1.5119		1.5406	2.5707	1.5229	2.4230	2.2149	1.0991	2.1585	2.1553	3.5102	2.8740	2.8124	2.1623	2.1651	2.1671
C3	2.4758	1.5406		1.5267	2.5689	3.4662	2.7403	2.1393	1.0937	1.0938	2.1666	2.1798	2.1703	2.8070	3.5088	2.8599
C4	3.8598	2.5707	1.5267		3.1523	4.8431	4.1319	2.7585	2.1476	2.1578	1.0903	1.0895	1.0917	3.5023	4.1507	2.8737
C5	2.5157	1.5229	2.5689	3.1523		2.8165	3.5104	2.1585	3.4907	2.7878	4.1492	2.8887	3.5024	1.0906	1.0889	1.0889
O6	1.2097	2.4230	3.4662	4.8431	2.8165		2.0100	3.0735	3.7096	3.4714	5.6246	5.0898	5.2021	2.8560	2.7056	3.8911
H7	1.1095	2.2149	2.7403	4.1319	3.5104	2.0100		2.4792	2.3945	3.1290	4.7521	4.7841	4.2994	3.8507	3.7624	4.3508
H8	2.0888	1.0991	2.1393	2.7585	2.1585	3.0735	2.4792		2.4834	3.0417	3.7403	3.1717	2.5518	3.0676	2.5264	2.4854
H9	2.6020	2.1585	1.0937	2.1476	3.4907	3.7096	2.3945	2.4834		1.7529	2.4571	3.0667	2.5232	3.7682	4.3047	3.8614
H10	2.7561	2.1553	1.0938	2.1578	2.7878	3.4714	3.1290	3.0417	1.7529		2.5091	2.5074	3.0697	2.5821	3.7668	3.1887
H11	4.6312	3.5102	2.1666	1.0903	4.1492	5.6246	4.7521	3.7403	2.4571	2.5091		1.7584	1.7638	4.3388	5.1820	3.8875
H12	4.2810	2.8740	2.1798	1.0895	2.8887	5.0898	4.7841	3.1717	3.0667	2.5074	1.7584		1.7642	3.1350	3.9026	2.3335
H13	4.1321	2.8124	2.1703	1.0917	3.5024	5.2021	4.2994	2.5518	2.5232	3.0697	1.7638	1.7642		4.1199	4.3424	3.1182
H14	2.8225	2.1623	2.8070	3.5023	1.0906	2.8560	3.8507	3.0676	3.7682	2.5821	4.3388	3.1350	4.1199		1.7564	1.7686
H15	2.7220	2.1651	3.5088	4.1507	1.0889	2.7056	3.7624	2.5264	4.3047	3.7668	5.1820	3.9026	4.3424	1.7564		1.7655
H16	3.4610	2.1671	2.8599	2.8737	1.0889	3.8911	4.3508	2.4854	3.8614	3.1887	3.8875	2.3335	3.1182	1.7686	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.399	C1	C2	C5	111.980
C1	C2	H8	105.156	C2	C1	O6	125.450
C2	C1	H7	114.454	C2	C3	C4	113.878
C2	C3	H9	108.864	C2	C3	H10	108.613
C2	C5	H14	110.568	C2	C5	H15	110.892
C2	C5	H16	111.056	C3	C2	C5	113.974
C3	C2	H8	107.087	C3	C4	H11	110.661
C3	C4	H12	111.765	C3	C4	H13	110.874
C4	C3	H9	108.963	C4	C3	H10	109.751
C5	C2	H8	109.763	O6	C1	H7	120.093
H9	C3	H10	106.510	H11	C4	H12	107.547
H11	C4	H13	107.869	H12	C4	H13	107.964
H14	C5	H15	107.390	H14	C5	H16	108.487
H15	C5	H16	108.327

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

using model chemistry: B2PLYP/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	0.070
2	C	0.006
3	C	-0.187
4	C	-0.352
5	C	-0.378
6	O	-0.259
7	H	0.057
8	H	0.116
9	H	0.109
10	H	0.110
11	H	0.123
12	H	0.118
13	H	0.104
14	H	0.112
15	H	0.131
16	H	0.120

	x	y	z	Total
	2.675	-0.488	0.909	2.867
CHELPG
AIM
ESP

	x	y	z
x	10.527	-0.243	0.317
y	-0.243	9.092	-0.296
z	0.317	-0.296	7.823

<r²>	203.642
(<r²>)^1/2	14.270

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

using model chemistry: B2PLYP/TZVP

States and conformations

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