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	-285.044842
Energy at 298.15K	-285.055522
HF Energy	-284.450582
Nuclear repulsion energy	236.572842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3707	3526	26.22
2	A	3567	3393	34.63
3	A	3169	3014	36.59
4	A	3156	3003	16.60
5	A	3154	3000	24.38
6	A	3127	2974	2.41
7	A	3094	2943	28.64
8	A	3087	2936	2.95
9	A	3081	2931	17.31
10	A	1738	1653	202.77
11	A	1698	1616	42.25
12	A	1606	1528	5.32
13	A	1602	1524	6.72
14	A	1591	1514	2.14
15	A	1572	1496	4.06
16	A	1494	1421	3.17
17	A	1424	1355	2.21
18	A	1396	1328	21.01
19	A	1357	1291	98.70
20	A	1351	1286	2.40
21	A	1306	1242	46.43
22	A	1179	1121	6.74
23	A	1150	1094	9.55
24	A	1076	1024	10.04
25	A	1035	985	1.15
26	A	929	884	4.03
27	A	920	875	0.81
28	A	863	821	3.45
29	A	773	736	3.67
30	A	715	680	22.60
31	A	587	558	44.93
32	A	552	525	22.38
33	A	431	410	5.37
34	A	384	365	256.91
35	A	338	322	3.39
36	A	255	243	0.04
37	A	196	187	1.21
38	A	96	92	2.21
39	A	61	58	3.32

Atom	x (Å)	y (Å)	z (Å)
C1	2.724	-0.046	-0.002
H2	2.901	-1.121	0.117
H3	3.435	0.343	-0.739
H4	2.915	0.444	0.959
C5	1.265	0.207	-0.456
H6	1.101	1.282	-0.597
H7	1.086	-0.280	-1.422
C8	0.239	-0.345	0.573
H9	0.378	0.153	1.541
H10	0.388	-1.421	0.703
N11	-1.599	1.167	0.038
H12	-2.530	1.385	-0.293
H13	-1.007	1.918	0.363
C14	-1.206	-0.159	0.086
O15	-1.951	-1.102	-0.263

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0954	1.0954	1.0959	1.5487	2.1798	2.1801	2.5683	2.8151	2.8004	4.4898	5.4534	4.2319	3.9323	4.7992
H2	1.0954		1.7777	1.7767	2.1836	3.0860	2.5238	2.8104	3.1649	2.5978	5.0485	5.9957	4.9563	4.2183	4.8666
H3	1.0954	1.7777		1.7785	2.1925	2.5196	2.5243	3.5228	3.8184	3.8044	5.1596	6.0720	4.8398	4.7403	5.5963
H4	1.0959	1.7767	1.7785		2.1871	2.5333	3.0889	2.8173	2.6198	3.1512	4.6635	5.6667	4.2324	4.2556	5.2498
C5	1.5487	2.1836	2.1925	2.1871		1.0965	1.0966	1.5546	2.1860	2.1822	3.0606	3.9774	2.9596	2.5561	3.4771
H6	2.1798	3.0860	2.5196	2.5333	1.0965		1.7666	2.1816	2.5239	3.0828	2.7762	3.6456	2.4021	2.8044	3.8867
H7	2.1801	2.5238	2.5243	3.0889	1.0966	1.7666		2.1684	3.0772	2.5108	3.3818	4.1386	3.5213	2.7468	3.3527
C8	2.5683	2.8104	3.5228	2.8173	1.5546	2.1816	2.1684		1.0976	1.0939	2.4384	3.3778	2.5914	1.5354	2.4624
H9	2.8151	3.1649	3.8184	2.6198	2.1860	2.5239	3.0772	1.0976		1.7828	2.6816	3.6522	2.5337	2.1726	3.2014
H10	2.8004	2.5978	3.8044	3.1512	2.1822	3.0828	2.5108	1.0939	1.7828		3.3291	4.1692	3.6342	2.1245	2.5503
N11	4.4898	5.0485	5.1596	4.6635	3.0606	2.7762	3.3818	2.4384	2.6816	3.3291		1.0127	1.0099	1.3830	2.3151
H12	5.4534	5.9957	6.0720	5.6667	3.9774	3.6456	4.1386	3.3778	3.6522	4.1692	1.0127		1.7421	2.0692	2.5538
H13	4.2319	4.9563	4.8398	4.2324	2.9596	2.4021	3.5213	2.5914	2.5337	3.6342	1.0099	1.7421		2.1042	3.2249
C14	3.9323	4.2183	4.7403	4.2556	2.5561	2.8044	2.7468	1.5354	2.1726	2.1245	1.3830	2.0692	2.1042		1.2515
O15	4.7992	4.8666	5.5963	5.2498	3.4771	3.8867	3.3527	2.4624	3.2014	2.5503	2.3151	2.5538	3.2249	1.2515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.811	C1	C5	H7	109.825
C1	C5	C8	111.711	H2	C1	H3	108.471
H2	C1	H4	108.340	H2	C1	C5	110.167
H3	C1	H4	108.511	H3	C1	C5	110.870
H4	C1	C5	110.411	C5	C8	H9	109.817
C5	C8	H10	109.743	C5	C8	C14	111.628
H6	C5	H7	107.326	H6	C5	C8	109.545
H7	C5	C8	108.512	C8	C14	N11	113.237
C8	C14	O15	123.830	H9	C8	H10	108.882
H9	C8	C14	110.089	H10	C8	C14	106.598
N11	C14	O15	122.914	H12	N11	H13	118.928
H12	N11	C14	118.654	H13	N11	C14	122.354

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: MP2/3-21G*

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

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: MP2/3-21G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)