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	-307.456212
Energy at 298.15K	-307.465409
HF Energy	-307.456212
Nuclear repulsion energy	237.099508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3619	3578	38.48
2	A	3044	3009	30.12
3	A	3038	3003	50.58
4	A	3015	2981	0.00
5	A	2993	2959	1.73
6	A	2986	2952	20.93
7	A	2966	2932	5.91
8	A	2964	2930	23.43
9	A	1760	1740	258.54
10	A	1460	1443	8.79
11	A	1453	1436	8.71
12	A	1443	1427	3.64
13	A	1407	1390	15.96
14	A	1368	1353	2.66
15	A	1365	1350	48.77
16	A	1309	1295	25.01
17	A	1287	1272	0.03
18	A	1244	1230	3.47
19	A	1212	1198	0.07
20	A	1123	1110	120.89
21	A	1088	1075	1.24
22	A	1072	1060	137.72
23	A	1031	1019	22.00
24	A	913	903	11.60
25	A	860	850	1.07
26	A	842	832	9.75
27	A	730	722	15.32
28	A	642	635	80.82
29	A	614	607	21.42
30	A	506	500	24.25
31	A	439	434	14.42
32	A	336	332	2.60
33	A	239	237	0.09
34	A	173	171	1.96
35	A	94	93	0.20
36	A	32	32	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.155	-0.078	0.000
C2	-0.218	0.554	0.001
C3	-1.361	-0.460	-0.000
C4	-2.734	0.214	-0.000
O5	2.139	0.874	-0.000
O6	1.400	-1.268	0.000
H7	-0.278	1.222	0.877
H8	-0.278	1.223	-0.875
H9	-1.260	-1.117	0.877
H10	-1.259	-1.116	-0.878
H11	-3.541	-0.532	-0.001
H12	-2.870	0.851	0.888
H13	-2.869	0.852	-0.888
H14	2.987	0.383	-0.001

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5116	2.5443	3.8994	1.3694	1.2152	2.1243	2.1242	2.7711	2.7707	4.7178	4.2248	4.2246	1.8889
C2	1.5116		1.5275	2.5382	2.3789	2.4373	1.1036	1.1036	2.1556	2.1556	3.4959	2.8119	2.8118	3.2095
C3	2.5443	1.5275		1.5294	3.7453	2.8767	2.1840	2.1840	1.1010	1.1010	2.1816	2.1872	2.1872	4.4282
C4	3.8994	2.5382	1.5294		4.9171	4.3915	2.7956	2.7952	2.1713	2.1713	1.0994	1.1013	1.1013	5.7227
O5	1.3694	2.3789	3.7453	4.9171		2.2662	2.5950	2.5940	4.0357	4.0348	5.8516	5.0872	5.0864	0.9797
O6	1.2152	2.4373	2.8767	4.3915	2.2662		3.1284	3.1288	2.8047	2.8047	4.9958	4.8488	4.8488	2.2898
H7	2.1243	1.1036	2.1840	2.7956	2.5950	3.1284		1.7525	2.5368	3.0841	3.8072	2.6183	3.1572	3.4833
H8	2.1242	1.1036	2.1840	2.7952	2.5940	3.1288	1.7525		3.0840	2.5368	3.8069	3.1569	2.6178	3.4826
H9	2.7711	2.1556	1.1010	2.1713	4.0357	2.8047	2.5368	3.0840		1.7552	2.5136	2.5427	3.0956	4.5883
H10	2.7707	2.1556	1.1010	2.1713	4.0348	2.8047	3.0841	2.5368	1.7552		2.5136	3.0956	2.5427	4.5874
H11	4.7178	3.4959	2.1816	1.0994	5.8516	4.9958	3.8072	3.8069	2.5136	2.5136		1.7755	1.7755	6.5915
H12	4.2248	2.8119	2.1872	1.1013	5.0872	4.8488	2.6183	3.1569	2.5427	3.0956	1.7755		1.7761	5.9420
H13	4.2246	2.8118	2.1872	1.1013	5.0864	4.8488	3.1572	2.6178	3.0956	2.5427	1.7755	1.7761		5.9413
H14	1.8889	3.2095	4.4282	5.7227	0.9797	2.2898	3.4833	3.4826	4.5883	4.5874	6.5915	5.9420	5.9413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.684	C1	C2	H7	107.613
C1	C2	H8	107.604	C1	O5	H14	105.855
C2	C1	O5	111.223	C2	C1	O6	126.371
C2	C3	C4	112.266	C2	C3	H9	109.111
C2	C3	H10	109.107	C3	C2	H7	111.191
C3	C2	H8	111.183	C3	C4	H11	111.120
C3	C4	H12	111.451	C3	C4	H13	111.451
C4	C3	H9	110.212	C4	C3	H10	110.211
O5	C1	O6	122.406	H7	C2	H8	105.116
H9	C3	H10	105.714	H11	C4	H12	107.565
H11	C4	H13	107.564	H12	C4	H13	107.487

All results from a given calculation for C₄H₈O₂ (Butanoic acid)

using model chemistry: PBEPBEultrafine/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	0.120
2	C	-0.247
3	C	-0.205
4	C	-0.359
5	O	-0.236
6	O	-0.258
7	H	0.144
8	H	0.144
9	H	0.128
10	H	0.128
11	H	0.135
12	H	0.115
13	H	0.115
14	H	0.277

	x	y	z	Total
	-0.409	1.406	0.000	1.464
CHELPG
AIM
ESP

	x	y	z
x	10.096	0.014	-0.001
y	0.014	8.472	0.000
z	-0.001	0.000	6.621

<r²>	215.432
(<r²>)^1/2	14.678

All results from a given calculation for C4H8O2 (Butanoic acid)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₄H₈O₂ (Butanoic acid)