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	-307.739852
Energy at 298.15K	-307.749177
HF Energy	-307.739852
Nuclear repulsion energy	237.815597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3753	3613	62.05
2	A	3127	3010	26.18
3	A	3109	2993	34.15
4	A	3104	2988	34.26
5	A	3078	2963	0.53
6	A	3062	2948	20.35
7	A	3043	2929	13.28
8	A	3034	2921	28.27
9	A	1814	1746	361.90
10	A	1514	1457	8.27
11	A	1504	1448	9.69
12	A	1501	1445	1.49
13	A	1487	1431	5.83
14	A	1420	1367	2.57
15	A	1384	1333	21.34
16	A	1363	1312	60.78
17	A	1324	1275	4.30
18	A	1296	1248	4.65
19	A	1258	1211	11.61
20	A	1202	1157	143.24
21	A	1112	1070	7.29
22	A	1078	1038	109.80
23	A	1042	1003	2.59
24	A	916	882	1.41
25	A	894	861	2.52
26	A	875	842	10.02
27	A	757	729	5.60
28	A	733	706	39.07
29	A	621	598	80.91
30	A	578	557	52.16
31	A	429	413	3.32
32	A	329	317	1.15
33	A	245	236	0.02
34	A	185	178	0.10
35	A	90	87	0.37
36	A	23	22	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.180	-0.138	0.098
C2	-0.240	-0.248	0.598
C3	-1.270	0.135	-0.487
C4	-2.711	-0.006	0.013
O5	1.606	1.153	0.043
O6	1.887	-1.062	-0.250
H7	-0.393	-1.283	0.916
H8	-0.362	0.409	1.467
H9	-1.118	-0.504	-1.365
H10	-1.086	1.167	-0.808
H11	-3.425	0.266	-0.771
H12	-2.927	-1.036	0.319
H13	-2.898	0.645	0.875
H14	2.510	1.141	-0.314

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5096	2.5335	3.8944	1.3607	1.2138	2.1109	2.1339	2.7488	2.7671	4.7041	4.2103	4.2246	1.8897
C2	1.5096		1.5444	2.5511	2.3825	2.4295	1.0932	1.0958	2.1659	2.1669	3.5052	2.8146	2.8177	3.2123
C3	2.5335	1.5444		1.5320	3.0959	3.3838	2.1790	2.1713	1.0968	1.0959	2.1781	2.1835	2.1831	3.9145
C4	3.8944	2.5511	1.5320		4.4694	4.7245	2.7962	2.7928	2.1644	2.1659	1.0949	1.0960	1.0962	5.3549
O5	1.3607	2.3825	3.0959	4.4694		2.2523	3.2696	2.5403	3.4857	2.8227	5.1728	5.0413	4.6075	0.9724
O6	1.2138	2.4295	3.3838	4.7245	2.2523		2.5702	3.1888	3.2528	3.7564	5.5000	4.8473	5.2027	2.2897
H7	2.1109	1.0932	2.1790	2.7962	3.2696	2.5702		1.7789	2.5170	3.0746	3.8001	2.6155	3.1607	3.9763
H8	2.1339	1.0958	2.1713	2.7928	2.5403	3.1888	1.7789		3.0697	2.5048	3.7957	3.1596	2.6139	3.4578
H9	2.7488	2.1659	1.0968	2.1644	3.4857	3.2528	2.5170	3.0697		1.7615	2.5040	2.5277	3.0832	4.1195
H10	2.7671	2.1669	1.0959	2.1659	2.8227	3.7564	3.0746	2.5048	1.7615		2.5071	3.0843	2.5281	3.6291
H11	4.7041	3.5052	2.1781	1.0949	5.1728	5.5000	3.8001	3.7957	2.5040	2.5071		1.7694	1.7696	6.0162
H12	4.2103	2.8146	2.1835	1.0960	5.0413	4.8473	2.6155	3.1596	2.5277	3.0843	1.7694		1.7709	5.8904
H13	4.2246	2.8177	2.1831	1.0962	4.6075	5.2027	3.1607	2.6139	3.0832	2.5281	1.7696	1.7709		5.5587
H14	1.8897	3.2123	3.9145	5.3549	0.9724	2.2897	3.9763	3.4578	4.1195	3.6291	6.0162	5.8904	5.5587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.100	C1	C2	H7	107.308
C1	C2	H8	108.939	C1	O5	H14	107.012
C2	C1	O5	112.107	C2	C1	O6	125.926
C2	C3	C4	112.041	C2	C3	H9	108.995
C2	C3	H10	109.131	C3	C2	H7	110.231
C3	C2	H8	109.472	C3	C4	H11	110.924
C3	C4	H12	111.291	C3	C4	H13	111.245
C4	C3	H9	109.730	C4	C3	H10	109.905
O5	C1	O6	121.954	H7	C2	H8	108.709
H9	C3	H10	106.898	H11	C4	H12	107.720
H11	C4	H13	107.727	H12	C4	H13	107.767

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.319
2	C	-0.308
3	C	-0.021
4	C	-0.583
5	O	-0.427
6	O	-0.445
7	H	0.170
8	H	0.165
9	H	0.155
10	H	0.161
11	H	0.152
12	H	0.150
13	H	0.149
14	H	0.364

	x	y	z	Total
	-1.333	1.415	0.264	1.962
CHELPG
AIM
ESP

	x	y	z
x	9.731	-0.145	-0.349
y	-0.145	8.039	0.077
z	-0.349	0.077	6.876

<r²>	210.723
(<r²>)^1/2	14.516

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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