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	-287.722340
Energy at 298.15K	-287.732635
Nuclear repulsion energy	239.216938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3594	34.75
2	A	3595	3456	31.38
3	A	3136	3014	31.01
4	A	3131	3010	51.11
5	A	3108	2987	0.60
6	A	3077	2957	12.99
7	A	3076	2956	13.30
8	A	3044	2926	31.92
9	A	3035	2917	17.68
10	A	1825	1755	276.01
11	A	1591	1529	132.51
12	A	1477	1420	5.54
13	A	1466	1409	6.79
14	A	1459	1402	3.55
15	A	1437	1381	6.23
16	A	1419	1364	83.20
17	A	1395	1341	6.37
18	A	1353	1300	27.16
19	A	1314	1263	2.40
20	A	1243	1195	41.92
21	A	1231	1183	1.73
22	A	1143	1099	0.18
23	A	1098	1055	0.64
24	A	1092	1049	0.46
25	A	1064	1022	2.52
26	A	940	903	1.71
27	A	882	848	0.44
28	A	848	815	3.22
29	A	748	719	7.67
30	A	633	608	10.78
31	A	616	592	9.12
32	A	501	481	7.79
33	A	428	411	1.76
34	A	341	328	3.16
35	A	252	242	0.16
36	A	210	202	188.66
37	A	179	172	8.36
38	A	100	96	0.51
39	A	33	32	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	-2.719	-0.234	0.002
H2	-2.859	-0.834	0.914
H3	-3.526	0.510	-0.030
H4	-2.856	-0.908	-0.857
C5	-1.353	0.432	-0.023
H6	-1.245	1.053	-0.924
H7	-1.247	1.127	0.822
C8	-0.211	-0.567	0.021
H9	-0.268	-1.267	-0.829
H10	-0.279	-1.193	0.927
N11	2.212	-0.754	-0.051
H12	3.136	-0.358	0.062
H13	2.096	-1.744	0.110
C14	1.151	0.103	0.005
O15	1.295	1.311	0.017

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1008	1.0986	1.1008	1.5193	2.1652	2.1657	2.5299	2.7867	2.7804	4.9588	5.8561	5.0469	3.8848	4.3009
H2	1.1008		1.7734	1.7731	2.1787	3.0898	2.5396	2.8070	3.1527	2.6048	5.1625	6.0731	5.1010	4.2170	4.7602
H3	1.0986	1.7734		1.7734	2.1744	2.5103	2.5104	3.4864	3.7968	3.7903	5.8763	6.7190	6.0587	4.6955	4.8876
H4	1.1008	1.7731	1.7734		2.1791	2.5392	3.0902	2.8077	2.6130	3.1478	5.1344	6.0868	5.1141	4.2220	4.7875
C5	1.5193	2.1787	2.1744	2.1791		1.0999	1.0996	1.5179	2.1713	2.1677	3.7577	4.5587	4.0799	2.5263	2.7908
H6	2.1652	3.0898	2.5103	2.5392	1.0999		1.7480	2.1414	2.5193	3.0671	3.9971	4.7064	4.4773	2.7397	2.7204
H7	2.1657	2.5396	2.5104	3.0902	1.0996	1.7480		2.1409	3.0687	2.5159	4.0330	4.6891	4.4630	2.7324	2.6726
C8	2.5299	2.8070	3.4864	2.8077	1.5179	2.1414	2.1409		1.1030	1.1040	2.4316	3.3534	2.5910	1.5182	2.4076
H9	2.7867	3.1527	3.7968	2.6130	2.1713	2.5193	3.0687	1.1030		1.7584	2.6498	3.6342	2.5877	2.1423	3.1321
H10	2.7804	2.6048	3.7903	3.1478	2.1677	3.0671	2.5159	1.1040	1.7584		2.7120	3.6198	2.5709	2.1390	3.0950
N11	4.9588	5.1625	5.8763	5.1344	3.7577	3.9971	4.0330	2.4316	2.6498	2.7120		1.0111	1.0090	1.3651	2.2612
H12	5.8561	6.0731	6.7190	6.0868	4.5587	4.7064	4.6891	3.3534	3.6342	3.6198	1.0111		1.7327	2.0380	2.4856
H13	5.0469	5.1010	6.0587	5.1141	4.0799	4.4773	4.4630	2.5910	2.5877	2.5709	1.0090	1.7327		2.0766	3.1595
C14	3.8848	4.2170	4.6955	4.2220	2.5263	2.7397	2.7324	1.5182	2.1423	2.1390	1.3651	2.0380	2.0766		1.2171
O15	4.3009	4.7602	4.8876	4.7875	2.7908	2.7204	2.6726	2.4076	3.1321	3.0950	2.2612	2.4856	3.1595	1.2171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.499	C1	C5	H7	110.550
C1	C5	C8	112.812	H2	C1	H3	107.471
H2	C1	H4	107.294	H2	C1	C5	111.513
H3	C1	H4	107.477	H3	C1	C5	111.311
H4	C1	C5	111.549	C5	C8	H9	110.885
C5	C8	H10	110.540	C5	C8	C14	112.621
H6	C5	H7	105.260	H6	C5	C8	108.718
H7	C5	C8	108.701	C8	C14	N11	114.881
C8	C14	O15	122.953	H9	C8	H10	105.642
H9	C8	C14	108.590	H10	C8	C14	108.283
N11	C14	O15	122.153	H12	N11	H13	118.129
H12	N11	C14	117.342	H13	N11	C14	121.287

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B1B95/cc-pVDZ

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	-0.034
2	H	0.026
3	H	0.029
4	H	0.026
5	C	-0.070
6	H	0.036
7	H	0.038
8	C	-0.076
9	H	0.043
10	H	0.042
11	N	-0.108
12	H	0.105
13	H	0.097
14	C	0.114
15	O	-0.267

	x	y	z	Total
	0.444	-3.392	0.368	3.441
CHELPG
AIM
ESP

	x	y	z
x	9.532	-0.330	0.001
y	-0.330	8.228	-0.010
z	0.001	-0.010	5.998

<r²>	216.246
(<r²>)^1/2	14.705

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)