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	-307.660042
Energy at 298.15K	-307.669452
HF Energy	-307.660042
Nuclear repulsion energy	239.042400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3822	3637	72.59
2	A	3164	3011	21.47
3	A	3150	2998	28.48
4	A	3144	2993	29.35
5	A	3118	2968	0.28
6	A	3088	2939	20.80
7	A	3073	2925	9.50
8	A	3063	2916	27.08
9	A	1853	1764	378.68
10	A	1516	1443	9.94
11	A	1508	1435	11.01
12	A	1504	1432	1.72
13	A	1485	1414	9.48
14	A	1426	1357	6.20
15	A	1398	1331	47.78
16	A	1383	1316	52.43
17	A	1333	1269	3.13
18	A	1299	1236	3.78
19	A	1263	1202	16.06
20	A	1216	1157	142.16
21	A	1125	1070	7.99
22	A	1093	1040	74.93
23	A	1068	1017	6.11
24	A	936	891	1.87
25	A	901	857	1.77
26	A	885	843	8.37
27	A	762	725	14.21
28	A	734	699	36.16
29	A	628	598	82.68
30	A	582	554	51.49
31	A	432	412	3.52
32	A	333	317	1.19
33	A	250	238	0.03
34	A	187	178	0.07
35	A	97	92	0.32
36	A	36	34	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	1.181	-0.142	0.081
C2	-0.236	-0.363	0.532
C3	-1.265	0.216	-0.448
C4	-2.695	-0.036	0.013
O5	1.523	1.164	0.103
O6	1.953	-1.001	-0.279
H7	-0.375	-1.440	0.645
H8	-0.364	0.107	1.513
H9	-1.111	-0.231	-1.436
H10	-1.091	1.291	-0.558
H11	-3.416	0.378	-0.697
H12	-2.900	-1.107	0.108
H13	-2.885	0.426	0.987
H14	2.435	1.220	-0.214

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5032	2.5278	3.8781	1.3507	1.2095	2.1029	2.1210	2.7496	2.7605	4.6904	4.1931	4.2041	1.8756
C2	1.5032		1.5344	2.5344	2.3686	2.4199	1.0915	1.0954	2.1575	2.1571	3.4881	2.7979	2.8013	3.1939
C3	2.5278	1.5344		1.5240	2.9955	3.4446	2.1748	2.1609	1.0956	1.0941	2.1709	2.1756	2.1745	3.8414
C4	3.8781	2.5344	1.5240		4.3864	4.7564	2.7845	2.7757	2.1563	2.1594	1.0931	1.0942	1.0944	5.2873
O5	1.3507	2.3686	2.9955	4.3864		2.2400	3.2675	2.5818	3.3544	2.6985	5.0640	4.9716	4.5557	0.9679
O6	1.2095	2.4199	3.4446	4.7564	2.2400		2.5428	3.1313	3.3643	3.8200	5.5584	4.8694	5.2005	2.2735
H7	2.1029	1.0915	2.1748	2.7845	3.2675	2.5428		1.7736	2.5164	3.0685	3.7881	2.6027	3.1465	3.9639
H8	2.1210	1.0954	2.1609	2.7757	2.5818	3.1313	1.7736		3.0609	2.4937	3.7775	3.1429	2.5952	3.4727
H9	2.7496	2.1575	1.0956	2.1563	3.3544	3.3643	2.5164	3.0609		1.7575	2.4956	2.5201	3.0743	4.0221
H10	2.7605	2.1571	1.0941	2.1594	2.6985	3.8200	3.0685	2.4937	1.7575		2.5016	3.0768	2.5208	3.5435
H11	4.6904	3.4881	2.1709	1.0931	5.0640	5.5584	3.7881	3.7775	2.4956	2.5016		1.7660	1.7663	5.9310
H12	4.1931	2.7979	2.1756	1.0942	4.9716	4.8694	2.6027	3.1429	2.5201	3.0768	1.7660		1.7674	5.8297
H13	4.2041	2.8013	2.1745	1.0944	4.5557	5.2005	3.1465	2.5952	3.0743	2.5208	1.7663	1.7674		5.5120
H14	1.8756	3.1939	3.8414	5.2873	0.9679	2.2735	3.9639	3.4727	4.0221	3.5435	5.9310	5.8297	5.5120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.640	C1	C2	H7	107.213
C1	C2	H8	108.397	C1	O5	H14	106.815
C2	C1	O5	112.082	C2	C1	O6	125.932
C2	C3	C4	111.921	C2	C3	H9	109.099
C2	C3	H10	109.153	C3	C2	H7	110.700
C3	C2	H8	109.377	C3	C4	H11	111.020
C3	C4	H12	111.330	C3	C4	H13	111.227
C4	C3	H9	109.715	C4	C3	H10	110.045
O5	C1	O6	121.983	H7	C2	H8	108.390
H9	C3	H10	106.767	H11	C4	H12	107.682
H11	C4	H13	107.698	H12	C4	H13	107.708

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

using model chemistry: mPW1PW91/6-31+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	0.283
2	C	-0.329
3	C	-0.124
4	C	-0.610
5	O	-0.423
6	O	-0.439
7	H	0.197
8	H	0.194
9	H	0.178
10	H	0.188
11	H	0.174
12	H	0.170
13	H	0.168
14	H	0.373

	x	y	z	Total
	-1.385	1.401	0.337	1.999
CHELPG
AIM
ESP

	x	y	z
x	9.505	-0.180	-0.344
y	-0.180	7.873	0.085
z	-0.344	0.085	6.703

<r²>	208.565
(<r²>)^1/2	14.442

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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