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	-307.384722
Energy at 298.15K	-307.394113
HF Energy	-307.384722
Nuclear repulsion energy	239.179073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3743	3559	55.74
2	A	3161	3006	31.94
3	A	3153	2998	27.58
4	A	3145	2991	23.63
5	A	3119	2967	0.25
6	A	3084	2932	28.10
7	A	3072	2922	3.87
8	A	3067	2917	22.03
9	A	1885	1792	313.59
10	A	1535	1460	6.51
11	A	1526	1452	8.87
12	A	1521	1447	1.55
13	A	1498	1425	7.41
14	A	1440	1370	4.87
15	A	1415	1346	56.95
16	A	1399	1331	21.01
17	A	1341	1276	1.34
18	A	1307	1243	1.41
19	A	1277	1214	32.29
20	A	1232	1172	142.63
21	A	1134	1078	7.73
22	A	1103	1049	60.85
23	A	1076	1023	7.01
24	A	943	897	1.32
25	A	902	858	2.28
26	A	887	843	7.09
27	A	763	726	22.86
28	A	734	698	45.63
29	A	637	605	74.20
30	A	582	553	44.04
31	A	434	412	3.47
32	A	335	319	1.10
33	A	249	237	0.04
34	A	189	180	0.02
35	A	95	90	0.23
36	A	31	30	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.187	-0.146	0.068
C2	-0.233	-0.436	0.474
C3	-1.267	0.266	-0.412
C4	-2.693	-0.057	0.012
O5	1.465	1.175	0.132
O6	2.007	-0.960	-0.282
H7	-0.362	-1.521	0.444
H8	-0.365	-0.107	1.513
H9	-1.113	-0.039	-1.456
H10	-1.097	1.347	-0.374
H11	-3.421	0.447	-0.632
H12	-2.890	-1.134	-0.041
H13	-2.881	0.264	1.044
H14	2.390	1.263	-0.154

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5047	2.5340	3.8815	1.3510	1.2075	2.1054	2.1206	2.7609	2.7637	4.6982	4.1966	4.2034	1.8663
C2	1.5047		1.5319	2.5317	2.3649	2.4214	1.0933	1.0980	2.1576	2.1549	3.4879	2.7955	2.7978	3.1878
C3	2.5340	1.5319		1.5229	2.9299	3.4983	2.1781	2.1590	1.0974	1.0956	2.1728	2.1755	2.1741	3.7995
C4	3.8815	2.5317	1.5229		4.3383	4.7953	2.7859	2.7706	2.1570	2.1614	1.0949	1.0961	1.0963	5.2548
O5	1.3510	2.3649	2.9299	4.3383		2.2409	3.2716	2.6268	3.2613	2.6163	4.9982	4.9323	4.5332	0.9726
O6	1.2075	2.4214	3.4983	4.7953	2.2409		2.5410	3.0944	3.4585	3.8683	5.6184	4.9064	5.2106	2.2596
H7	2.1054	1.0933	2.1781	2.7859	3.2716	2.5410		1.7724	2.5239	3.0716	3.7928	2.6029	3.1446	3.9607
H8	2.1206	1.0980	2.1590	2.7706	2.6268	3.0944	1.7724		3.0624	2.4924	3.7746	3.1382	2.5866	3.4998
H9	2.7609	2.1576	1.0974	2.1570	3.2613	3.4585	2.5239	3.0624		1.7582	2.4984	2.5218	3.0765	3.9575
H10	2.7637	2.1549	1.0956	2.1614	2.6163	3.8683	3.0716	2.4924	1.7582		2.5060	3.0799	2.5237	3.4946
H11	4.6982	3.4879	2.1728	1.0949	4.9982	5.6184	3.7928	3.7746	2.4984	2.5060		1.7694	1.7695	5.8876
H12	4.1966	2.7955	2.1755	1.0961	4.9323	4.9064	2.6029	3.1382	2.5218	3.0799	1.7694		1.7694	5.8004
H13	4.2034	2.7978	2.1741	1.0963	4.5332	5.2106	3.1446	2.5866	3.0765	2.5237	1.7695	1.7694		5.4975
H14	1.8663	3.1878	3.7995	5.2548	0.9726	2.2596	3.9607	3.4998	3.9575	3.4946	5.8876	5.8004	5.4975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.118	C1	C2	H7	107.202
C1	C2	H8	108.115	C1	O5	H14	105.725
C2	C1	O5	111.705	C2	C1	O6	126.099
C2	C3	C4	111.938	C2	C3	H9	109.169
C2	C3	H10	109.064	C3	C2	H7	111.023
C3	C2	H8	109.247	C3	C4	H11	111.146
C3	C4	H12	111.287	C3	C4	H13	111.164
C4	C3	H9	109.742	C4	C3	H10	110.192
O5	C1	O6	122.196	H7	C2	H8	107.964
H9	C3	H10	106.584	H11	C4	H12	107.721
H11	C4	H13	107.723	H12	C4	H13	107.626

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

using model chemistry: HSEh1PBE/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	0.571
2	C	-0.394
3	C	-0.327
4	C	-0.516
5	O	-0.575
6	O	-0.465
7	H	0.199
8	H	0.195
9	H	0.177
10	H	0.190
11	H	0.177
12	H	0.173
13	H	0.171
14	H	0.423

	x	y	z	Total
	-1.146	1.301	0.311	1.761
CHELPG
AIM
ESP

	x	y	z
x	8.412	-0.096	-0.308
y	-0.096	6.947	0.106
z	-0.308	0.106	5.740

<r²>	207.800
(<r²>)^1/2	14.415

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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