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	-285.329079
Energy at 298.15K	-285.337084
HF Energy	-284.732882
Nuclear repulsion energy	225.452100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3762	3599	35.56
2	A	3613	3457	46.67
3	A	3257	3116	17.20
4	A	3167	3030	7.91
5	A	3161	3025	10.66
6	A	3142	3006	18.13
7	A	3063	2931	16.38
8	A	1719	1644	164.91
9	A	1690	1617	41.48
10	A	1645	1574	88.32
11	A	1572	1504	11.59
12	A	1547	1480	7.68
13	A	1504	1439	21.45
14	A	1482	1418	5.38
15	A	1422	1361	100.03
16	A	1268	1213	58.23
17	A	1124	1076	0.70
18	A	1109	1062	1.02
19	A	1066	1020	5.51
20	A	974	932	1.78
21	A	934	894	48.96
22	A	811	776	15.28
23	A	749	717	2.59
24	A	686	657	32.11
25	A	594	569	59.12
26	A	576	551	7.29
27	A	517	495	6.21
28	A	454	434	266.61
29	A	377	360	4.70
30	A	318	304	2.62
31	A	262	251	10.83
32	A	157	150	0.22
33	A	80	77	5.28

Atom	x (Å)	y (Å)	z (Å)
N1	-1.664	0.763	0.348
H2	-2.648	0.534	0.314
H3	-1.375	1.627	0.783
C4	1.666	-0.933	0.317
H5	1.476	-1.335	1.323
H6	1.531	-1.758	-0.395
H7	2.704	-0.579	0.269
C8	1.106	1.450	-0.331
H9	0.405	2.229	-0.629
H10	2.162	1.721	-0.338
C11	-0.753	-0.199	-0.046
O12	-1.118	-1.356	-0.417
C13	0.704	0.193	-0.011

	N1	H2	H3	C4	H5	H6	H7	C8	H9	H10	C11	O12	C13
N1		1.0114	1.0089	3.7369	3.9000	4.1370	4.5699	2.9334	2.7167	4.0027	1.3821	2.3180	2.4615
H2	1.0114		1.7419	4.5567	4.6388	4.8190	5.4668	3.9181	3.6171	4.9971	2.0637	2.5391	3.3850
H3	1.0089	1.7419		4.0021	4.1461	4.6140	4.6655	2.7255	2.3501	3.7114	2.0993	3.2250	2.6471
C4	3.7369	4.5567	4.0021		1.0996	1.0978	1.0979	2.5321	3.5335	2.7785	2.5539	2.9102	1.5174
H5	3.9000	4.6388	4.1461	1.0996		1.7700	1.7858	3.2595	4.2021	3.5449	2.8521	3.1239	2.1707
H6	4.1370	4.8190	4.6140	1.0978	1.7700		1.7907	3.2366	4.1499	3.5363	2.7875	2.6799	2.1540
H7	4.5699	5.4668	4.6655	1.0979	1.7858	1.7907		2.6511	3.7389	2.4399	3.4921	3.9603	2.1623
C8	2.9334	3.9181	2.7255	2.5321	3.2595	3.2366	2.6511		1.0902	1.0897	2.5013	3.5818	1.3574
H9	2.7167	3.6171	2.3501	3.5335	4.2021	4.1499	3.7389	1.0902		1.8521	2.7522	3.9009	2.1482
H10	4.0027	4.9971	3.7114	2.7785	3.5449	3.5363	2.4399	1.0897	1.8521		3.5025	4.4982	2.1368
C11	1.3821	2.0637	2.0993	2.5539	2.8521	2.7875	3.4921	2.5013	2.7522	3.5025		1.2687	1.5092
O12	2.3180	2.5391	3.2250	2.9102	3.1239	2.6799	3.9603	3.5818	3.9009	4.4982	1.2687		2.4260
C13	2.4615	3.3850	2.6471	1.5174	2.1707	2.1540	2.1623	1.3574	2.1482	2.1368	1.5092	2.4260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	H11	H12	121.902	C1	H11	H13	116.646
C2	C1	C3	119.122	C2	C1	H11	118.301
C3	C1	H11	122.021	C4	H13	H8	123.379
C4	H13	H11	115.090	O5	C4	N6	107.317
O5	C4	H7	108.713	O5	C4	H13	111.075
N6	C4	H7	109.282	N6	C4	H13	109.862
H7	C4	H13	110.516	H8	H13	H11	121.422
H9	H8	H10	116.338	H9	H8	H13	122.350
H10	H8	H13	121.272	H12	H11	H13	121.452

All results from a given calculation for C₄H₇NO (Methacrylamide)

using model chemistry: MP2/6-31G

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 C4H7NO (Methacrylamide)

using model chemistry: MP2/6-31G

States and conformations

All results from a given calculation for C₄H₇NO (Methacrylamide)