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	-307.570035
Energy at 298.15K	-307.579453
HF Energy	-307.570035
Nuclear repulsion energy	239.595176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3582	57.13
2	A	3167	3024	34.51
3	A	3160	3017	27.79
4	A	3153	3011	21.83
5	A	3129	2987	0.09
6	A	3090	2951	29.98
7	A	3079	2940	0.94
8	A	3075	2936	23.25
9	A	1891	1806	317.06
10	A	1537	1467	5.72
11	A	1528	1459	8.30
12	A	1522	1453	1.59
13	A	1497	1430	6.49
14	A	1439	1374	4.71
15	A	1414	1350	58.06
16	A	1398	1335	24.00
17	A	1341	1281	1.71
18	A	1304	1245	2.76
19	A	1274	1216	27.54
20	A	1231	1175	145.73
21	A	1134	1082	6.11
22	A	1106	1056	57.44
23	A	1076	1028	7.37
24	A	942	900	1.24
25	A	899	858	2.64
26	A	884	844	6.60
27	A	760	726	22.49
28	A	725	692	51.98
29	A	632	603	72.18
30	A	575	549	41.93
31	A	432	413	3.57
32	A	332	317	1.12
33	A	251	240	0.04
34	A	189	181	0.02
35	A	93	89	0.22
36	A	42	40	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.188	-0.147	0.058
C2	-0.230	-0.485	0.423
C3	-1.268	0.298	-0.381
C4	-2.690	-0.071	0.014
O5	1.425	1.179	0.144
O6	2.044	-0.930	-0.272
H7	-0.350	-1.560	0.285
H8	-0.361	-0.269	1.489
H9	-1.119	0.104	-1.448
H10	-1.100	1.368	-0.232
H11	-3.420	0.494	-0.570
H12	-2.884	-1.135	-0.150
H13	-2.873	0.140	1.071
H14	2.356	1.298	-0.106

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5030	2.5350	3.8793	1.3495	1.2059	2.1013	2.1125	2.7670	2.7594	4.6953	4.1956	4.1959	1.8647
C2	1.5030		1.5287	2.5277	2.3631	2.4187	1.0909	1.0960	2.1536	2.1487	3.4815	2.7917	2.7924	3.1849
C3	2.5350	1.5287		1.5211	2.8818	3.5341	2.1773	2.1548	1.0948	1.0930	2.1692	2.1720	2.1705	3.7695
C4	3.8793	2.5277	1.5211		4.3025	4.8193	2.7868	2.7641	2.1535	2.1586	1.0925	1.0937	1.0939	5.2296
O5	1.3495	2.3631	2.8818	4.3025		2.2374	3.2669	2.6635	3.1876	2.5595	4.9452	4.8996	4.5181	0.9712
O6	1.2059	2.4187	3.5341	4.8193	2.2374		2.5367	3.0527	3.5294	3.8942	5.6544	4.9332	5.2081	2.2563
H7	2.1013	1.0909	2.1773	2.7868	3.2669	2.5367		1.7657	2.5233	3.0663	3.7918	2.6060	3.1426	3.9550
H8	2.1125	1.0960	2.1548	2.7641	2.6635	3.0527	1.7657		3.0566	2.4874	3.7658	3.1310	2.5795	3.5184
H9	2.7670	2.1536	1.0948	2.1535	3.1876	3.5294	2.5233	3.0566		1.7536	2.4942	2.5174	3.0706	3.9114
H10	2.7594	2.1487	1.0930	2.1586	2.5595	3.8942	3.0663	2.4874	1.7536		2.5025	3.0746	2.5203	3.4587
H11	4.6953	3.4815	2.1692	1.0925	4.9452	5.6544	3.7918	3.7658	2.4942	2.5025		1.7655	1.7657	5.8503
H12	4.1956	2.7917	2.1720	1.0937	4.8996	4.9332	2.6060	3.1310	2.5174	3.0746	1.7655		1.7656	5.7771
H13	4.1959	2.7924	2.1705	1.0939	4.5181	5.2081	3.1426	2.5795	3.0706	2.5203	1.7657	1.7656		5.4836
H14	1.8647	3.1849	3.7695	5.2296	0.9712	2.2563	3.9550	3.5184	3.9114	3.4587	5.8503	5.7771	5.4836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.472	C1	C2	H7	107.141
C1	C2	H8	107.719	C1	O5	H14	105.772
C2	C1	O5	111.761	C2	C1	O6	126.121
C2	C3	C4	111.953	C2	C3	H9	109.228
C2	C3	H10	108.951	C3	C2	H7	111.336
C3	C2	H8	109.255	C3	C4	H11	111.138
C3	C4	H12	111.285	C3	C4	H13	111.153
C4	C3	H9	109.744	C4	C3	H10	110.257
O5	C1	O6	122.118	H7	C2	H8	107.694
H9	C3	H10	106.555	H11	C4	H12	107.726
H11	C4	H13	107.731	H12	C4	H13	107.634

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

using model chemistry: B1B95/6-31G**

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	0.570
2	C	-0.381
3	C	-0.314
4	C	-0.492
5	O	-0.575
6	O	-0.465
7	H	0.193
8	H	0.191
9	H	0.170
10	H	0.184
11	H	0.170
12	H	0.165
13	H	0.163
14	H	0.422

	x	y	z	Total
	-1.178	1.266	0.331	1.761
CHELPG
AIM
ESP

	x	y	z
x	8.410	-0.099	-0.292
y	-0.099	6.923	0.101
z	-0.292	0.101	5.691

<r²>	207.323
(<r²>)^1/2	14.399

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

using model chemistry: B1B95/6-31G**

States and conformations

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