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	-287.132320
Energy at 298.15K	-287.142940
HF Energy	-286.106987
Nuclear repulsion energy	238.992629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3775	3575	29.23
2	A	3638	3446	35.23
3	A	3172	3005	43.61
4	A	3167	2999	31.91
5	A	3150	2983	3.88
6	A	3119	2954	12.62
7	A	3104	2940	19.07
8	A	3075	2912	26.69
9	A	3065	2903	13.08
10	A	1812	1716	255.63
11	A	1689	1600	97.49
12	A	1547	1465	9.56
13	A	1542	1461	10.23
14	A	1531	1450	2.98
15	A	1505	1426	9.58
16	A	1452	1375	21.61
17	A	1449	1372	60.48
18	A	1385	1312	47.26
19	A	1357	1285	25.39
20	A	1288	1220	35.61
21	A	1285	1217	1.76
22	A	1168	1106	2.89
23	A	1144	1084	1.28
24	A	1112	1053	1.55
25	A	1086	1029	3.41
26	A	955	905	3.77
27	A	908	860	0.93
28	A	872	826	3.05
29	A	761	720	8.68
30	A	659	624	9.20
31	A	630	596	35.33
32	A	512	485	27.39
33	A	438	415	8.54
34	A	391	370	229.84
35	A	351	332	4.92
36	A	253	239	0.06
37	A	187	177	8.70
38	A	98	93	0.24
39	A	35	33	3.51

Atom	x (Å)	y (Å)	z (Å)
C1	-2.720	-0.220	0.022
H2	-2.863	-0.504	1.068
H3	-3.520	0.474	-0.246
H4	-2.843	-1.120	-0.588
C5	-1.348	0.410	-0.192
H6	-1.234	0.722	-1.234
H7	-1.241	1.316	0.409
C8	-0.216	-0.545	0.164
H9	-0.260	-1.443	-0.463
H10	-0.329	-0.884	1.203
N11	2.188	-0.773	-0.157
H12	3.116	-0.398	-0.047
H13	2.061	-1.750	0.043
C14	1.153	0.106	0.041
O15	1.323	1.312	0.092

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0936	1.0925	1.0936	1.5249	2.1619	2.1666	2.5289	2.7892	2.7485	4.9423	5.8394	5.0203	3.8862	4.3237
H2	1.0936		1.7650	1.7665	2.1723	3.0756	2.5249	2.7973	3.1620	2.5662	5.2044	6.0834	5.1820	4.1895	4.6661
H3	1.0925	1.7650		1.7650	2.1739	2.5030	2.5158	3.4818	3.7878	3.7587	5.8434	6.6963	6.0152	4.6957	4.9261
H4	1.0936	1.7665	1.7650		2.1756	2.5298	3.0806	2.7923	2.6060	3.0960	5.0615	6.0272	4.9850	4.2264	4.8713
C5	1.5249	2.1723	2.1739	2.1756		1.0944	1.0920	1.5231	2.1655	2.1582	3.7287	4.5389	4.0426	2.5294	2.8328
H6	2.1619	3.0756	2.5030	2.5298	1.0944		1.7476	2.1444	2.4962	3.0561	3.8869	4.6463	4.3130	2.7751	2.9399
H7	2.1666	2.5249	2.5158	3.0806	1.0920	1.7476		2.1386	3.0549	2.5099	4.0551	4.7047	4.5210	2.7073	2.5835
C8	2.5289	2.7973	3.4818	2.7923	1.5231	2.1444	2.1386		1.0959	1.0983	2.4362	3.3423	2.5794	1.5205	2.4131
H9	2.7892	3.1620	3.7878	2.6060	2.1655	2.4962	3.0549	1.0959		1.7584	2.5568	3.5589	2.3960	2.1560	3.2256
H10	2.7485	2.5662	3.7587	3.0960	2.1582	3.0561	2.5099	1.0983	1.7584		2.8627	3.6969	2.7945	2.1269	2.9638
N11	4.9423	5.2044	5.8434	5.0615	3.7287	3.8869	4.0551	2.4362	2.5568	2.8627		1.0070	1.0049	1.3726	2.2716
H12	5.8394	6.0834	6.6963	6.0272	4.5389	4.6463	4.7047	3.3423	3.5589	3.6969	1.0070		1.7169	2.0294	2.4825
H13	5.0203	5.1820	6.0152	4.9850	4.0426	4.3130	4.5210	2.5794	2.3960	2.7945	1.0049	1.7169		2.0664	3.1505
C14	3.8862	4.1895	4.6957	4.2264	2.5294	2.7751	2.7073	1.5205	2.1560	2.1269	1.3726	2.0294	2.0664		1.2195
O15	4.3237	4.6661	4.9261	4.8713	2.8328	2.9399	2.5835	2.4131	3.2256	2.9638	2.2716	2.4825	3.1505	1.2195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.164	C1	C5	H7	110.685
C1	C5	C8	112.133	H2	C1	H3	107.676
H2	C1	H4	107.731	H2	C1	C5	111.040
H3	C1	H4	107.683	H3	C1	C5	111.234
H4	C1	C5	111.302	C5	C8	H9	110.490
C5	C8	H10	109.767	C5	C8	C14	112.412
H6	C5	H7	106.133	H6	C5	C8	108.921
H7	C5	C8	108.604	C8	C14	N11	114.619
C8	C14	O15	123.072	H9	C8	H10	106.523
H9	C8	C14	109.917	H10	C8	C14	107.517
N11	C14	O15	122.300	H12	N11	H13	117.163
H12	N11	C14	116.194	H13	N11	C14	119.921

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)