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	-307.463849
Energy at 298.15K	-307.473036
HF Energy	-307.463849
Nuclear repulsion energy	237.249281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3575	41.55
2	A	3036	3002	28.81
3	A	3029	2996	47.18
4	A	3006	2973	0.01
5	A	2984	2950	1.65
6	A	2979	2946	20.40
7	A	2959	2926	19.19
8	A	2959	2925	11.53
9	A	1750	1730	264.84
10	A	1455	1438	7.75
11	A	1447	1431	7.65
12	A	1437	1421	2.92
13	A	1399	1383	16.11
14	A	1362	1347	10.78
15	A	1359	1343	37.51
16	A	1305	1290	22.42
17	A	1282	1267	0.01
18	A	1239	1225	2.39
19	A	1208	1194	0.15
20	A	1120	1107	121.88
21	A	1083	1071	1.12
22	A	1070	1058	139.29
23	A	1029	1018	22.23
24	A	910	900	9.41
25	A	853	844	1.03
26	A	840	831	8.98
27	A	724	716	14.87
28	A	640	633	69.86
29	A	610	603	21.65
30	A	507	501	20.89
31	A	435	431	13.90
32	A	333	330	2.59
33	A	236	234	0.06
34	A	170	168	2.09
35	A	92	91	0.25
36	A	37	37	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.154	-0.077	-0.000
C2	-0.219	0.552	0.001
C3	-1.361	-0.460	-0.001
C4	-2.732	0.214	-0.000
O5	2.137	0.874	-0.000
O6	1.402	-1.267	0.000
H7	-0.278	1.220	0.877
H8	-0.278	1.223	-0.873
H9	-1.260	-1.117	0.876
H10	-1.260	-1.116	-0.878
H11	-3.540	-0.530	-0.000
H12	-2.867	0.851	0.887
H13	-2.867	0.852	-0.887
H14	2.983	0.382	-0.001

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5102	2.5438	3.8971	1.3685	1.2150	2.1214	2.1218	2.7705	2.7702	4.7158	4.2208	4.2209	1.8852
C2	1.5102		1.5262	2.5361	2.3780	2.4361	1.1029	1.1028	2.1534	2.1535	3.4932	2.8084	2.8089	3.2058
C3	2.5438	1.5262		1.5282	3.7441	2.8779	2.1828	2.1832	1.1000	1.1000	2.1803	2.1850	2.1850	4.4242
C4	3.8971	2.5361	1.5282		4.9141	4.3912	2.7937	2.7933	2.1698	2.1698	1.0984	1.1003	1.1003	5.7172
O5	1.3685	2.3780	3.7441	4.9141		2.2640	2.5924	2.5915	4.0344	4.0336	5.8485	5.0824	5.0821	0.9784
O6	1.2150	2.4361	2.8779	4.3912	2.2640		3.1257	3.1276	2.8058	2.8065	4.9963	4.8466	4.8471	2.2838
H7	2.1214	1.1029	2.1828	2.7937	2.5924	3.1257		1.7494	2.5350	3.0818	3.8045	2.6154	3.1544	3.4785
H8	2.1218	1.1028	2.1832	2.7933	2.5915	3.1276	1.7494		3.0819	2.5365	3.8046	3.1525	2.6155	3.4784
H9	2.7705	2.1534	1.1000	2.1698	4.0344	2.8058	2.5350	3.0819		1.7537	2.5123	2.5408	3.0929	4.5839
H10	2.7702	2.1535	1.1000	2.1698	4.0336	2.8065	3.0818	2.5365	1.7537		2.5127	3.0929	2.5404	4.5834
H11	4.7158	3.4932	2.1803	1.0984	5.8485	4.9963	3.8045	3.8046	2.5123	2.5127		1.7742	1.7742	6.5859
H12	4.2208	2.8084	2.1850	1.1003	5.0824	4.8466	2.6154	3.1525	2.5408	3.0929	1.7742		1.7743	5.9349
H13	4.2209	2.8089	2.1850	1.1003	5.0821	4.8471	3.1544	2.6155	3.0929	2.5404	1.7742	1.7743		5.9348
H14	1.8852	3.2058	4.4242	5.7172	0.9784	2.2838	3.4785	3.4784	4.5839	4.5834	6.5859	5.9349	5.9348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.810	C1	C2	H7	107.529
C1	C2	H8	107.570	C1	O5	H14	105.688
C2	C1	O5	111.302	C2	C1	O6	126.400
C2	C3	C4	112.259	C2	C3	H9	109.085
C2	C3	H10	109.094	C3	C2	H7	111.229
C3	C2	H8	111.266	C3	C4	H11	111.159
C3	C4	H12	111.420	C3	C4	H13	111.418
C4	C3	H9	110.233	C4	C3	H10	110.234
O5	C1	O6	122.297	H7	C2	H8	104.959
H9	C3	H10	105.715	H11	C4	H12	107.590
H11	C4	H13	107.592	H12	C4	H13	107.460

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.402
2	C	-0.085
3	C	-0.055
4	C	-0.715
5	O	-0.318
6	O	-0.637
7	H	0.179
8	H	0.179
9	H	0.145
10	H	0.145
11	H	0.193
12	H	0.190
13	H	0.190
14	H	0.188

	x	y	z	Total
	-0.528	1.442	0.000	1.535
CHELPG
AIM
ESP

	x	y	z
x	11.195	-0.019	-0.001
y	-0.019	9.188	0.000
z	-0.001	0.000	7.245

<r²>	215.330
(<r²>)^1/2	14.674

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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