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	-271.688293
Energy at 298.15K	-271.699095
HF Energy	-271.688293
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3011	15.97
2	A	3161	2998	25.84
3	A	3156	2993	28.47
4	A	3149	2987	41.55
5	A	3100	2940	19.57
6	A	3084	2925	15.64
7	A	3072	2914	22.85
8	A	3056	2899	32.80
9	A	3023	2867	18.01
10	A	2912	2762	125.88
11	A	1874	1778	166.18
12	A	1548	1468	3.73
13	A	1537	1458	11.70
14	A	1537	1458	7.01
15	A	1531	1452	8.30
16	A	1516	1438	0.03
17	A	1463	1388	9.79
18	A	1457	1382	3.91
19	A	1440	1366	3.44
20	A	1408	1336	3.66
21	A	1383	1312	2.38
22	A	1335	1266	1.32
23	A	1302	1235	0.17
24	A	1212	1150	1.66
25	A	1188	1127	4.14
26	A	1141	1082	3.82
27	A	1069	1014	0.03
28	A	1036	982	11.66
29	A	998	947	7.75
30	A	952	903	6.39
31	A	924	876	13.60
32	A	807	765	7.07
33	A	790	749	2.99
34	A	666	632	8.47
35	A	413	392	0.66
36	A	394	373	0.73
37	A	312	296	4.25
38	A	265	251	0.83
39	A	242	229	3.99
40	A	216	205	0.18
41	A	95	90	3.83
42	A	69	66	2.61

Atom	x (Å)	y (Å)	z (Å)
C1	-1.380	-0.694	0.216
C2	-0.085	0.074	0.404
C3	1.051	-0.692	-0.301
C4	2.444	-0.141	0.008
C5	-0.224	1.524	-0.050
O6	-2.393	-0.244	-0.256
H7	-1.326	-1.763	0.530
H8	0.124	0.042	1.486
H9	1.011	-1.749	-0.003
H10	0.877	-0.666	-1.384
H11	3.215	-0.760	-0.463
H12	2.566	0.881	-0.364
H13	2.631	-0.133	1.088
H14	-0.391	1.575	-1.131
H15	-1.077	2.002	0.438
H16	0.677	2.097	0.189

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5172	2.4855	3.8688	2.5151	1.2054	1.1150	2.1013	2.6217	2.7661	4.6448	4.2876	4.1425	2.8177	2.7223	3.4670
C2	1.5172		1.5406	2.5683	1.5255	2.4218	2.2197	1.1025	2.1646	2.1603	3.5117	2.8750	2.8080	2.1683	2.1690	2.1723
C3	2.4855	1.5406		1.5286	2.5686	3.4741	2.7361	2.1427	1.0985	1.0978	2.1703	2.1843	2.1760	2.8121	3.5121	2.8561
C4	3.8688	2.5683	1.5286		3.1447	4.8452	4.1362	2.7569	2.1534	2.1606	1.0948	1.0946	1.0962	3.5036	4.1442	2.8570
C5	2.5151	1.5255	2.5686	3.1447		2.8059	3.5141	2.1618	3.4975	2.7899	4.1480	2.8795	3.4907	1.0949	1.0934	1.0940
O6	1.2054	2.4218	3.4741	4.8452	2.8059		2.0164	3.0743	3.7303	3.4845	5.6354	5.0859	5.2019	2.8427	2.6940	3.8862
H7	1.1150	2.2197	2.7361	4.1362	3.5141	2.0164		2.5041	2.3961	3.1171	4.7545	4.7884	4.3151	3.8432	3.7739	4.3612
H8	2.1013	1.1025	2.1427	2.7569	2.1618	3.0743	2.5041		2.4917	3.0503	3.7410	3.1763	2.5445	3.0757	2.5260	2.4917
H9	2.6217	2.1646	1.0985	2.1534	3.4975	3.7303	2.3961	2.4917		1.7603	2.4592	3.0763	2.5348	3.7791	4.3151	3.8645
H10	2.7661	2.1603	1.0978	2.1606	2.7899	3.4845	3.1171	3.0503	1.7603		2.5148	2.5072	3.0776	2.5867	3.7756	3.1853
H11	4.6448	3.5117	2.1703	1.0948	4.1480	5.6354	4.7545	3.7410	2.4592	2.5148		1.7672	1.7717	4.3469	5.1825	3.8760
H12	4.2876	2.8750	2.1843	1.0946	2.8795	5.0859	4.7884	3.1763	3.0763	2.5072	1.7672		1.7719	3.1320	3.8948	2.3132
H13	4.1425	2.8080	2.1760	1.0962	3.4907	5.2019	4.3151	2.5445	2.5348	3.0776	1.7717	1.7719		4.1191	4.3275	3.0975
H14	2.8177	2.1683	2.8121	3.5036	1.0949	2.8427	3.8432	3.0757	3.7791	2.5867	4.3469	3.1320	4.1191		1.7649	1.7762
H15	2.7223	2.1690	3.5121	4.1442	1.0934	2.6940	3.7739	2.5260	4.3151	3.7756	5.1825	3.8948	4.3275	1.7649		1.7742
H16	3.4670	2.1723	2.8561	2.8570	1.0940	3.8862	4.3612	2.4917	3.8645	3.1853	3.8760	2.3132	3.0975	1.7762	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.745	C1	C2	C5	111.500
C1	C2	H8	105.574	C2	C1	O6	125.238
C2	C1	H7	114.107	C2	C3	C4	113.602
C2	C3	H9	109.059	C2	C3	H10	108.770
C2	C5	H14	110.603	C2	C5	H15	110.748
C2	C5	H16	110.979	C3	C2	C5	113.802
C3	C2	H8	107.160	C3	C4	H11	110.557
C3	C4	H12	111.683	C3	C4	H13	110.921
C4	C3	H9	109.010	C4	C3	H10	109.611
C5	C2	H8	109.648	O6	C1	H7	120.632
H9	C3	H10	106.547	H11	C4	H12	107.638
H11	C4	H13	107.932	H12	C4	H13	107.958
H14	C5	H15	107.513	H14	C5	H16	108.479
H15	C5	H16	108.409

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

using model chemistry: wB97X-D/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	0.252
2	C	-0.204
3	C	-0.310
4	C	-0.498
5	C	-0.496
6	O	-0.395
7	H	0.122
8	H	0.171
9	H	0.159
10	H	0.168
11	H	0.172
12	H	0.172
13	H	0.163
14	H	0.173
15	H	0.186
16	H	0.164

	x	y	z	Total
	2.580	-0.526	0.816	2.757
CHELPG
AIM
ESP

	x	y	z
x	9.316	-0.231	0.288
y	-0.231	8.086	-0.253
z	0.288	-0.253	6.860

<r²>	203.155
(<r²>)^1/2	14.253

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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