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	-285.035200
Energy at 298.15K	-285.043268
Nuclear repulsion energy	227.794801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3666	3537	26.89
2	A	3536	3412	26.15
3	A	3235	3121	13.24
4	A	3159	3048	5.42
5	A	3149	3038	8.57
6	A	3112	3002	11.54
7	A	3054	2947	13.03
8	A	1732	1671	115.27
9	A	1705	1645	110.28
10	A	1662	1604	61.79
11	A	1558	1504	18.39
12	A	1538	1484	12.43
13	A	1495	1443	7.01
14	A	1456	1404	20.51
15	A	1366	1318	102.27
16	A	1258	1214	55.90
17	A	1111	1072	3.89
18	A	1103	1064	3.23
19	A	1058	1021	3.92
20	A	967	933	42.18
21	A	948	914	8.56
22	A	842	813	37.14
23	A	729	703	5.92
24	A	689	665	44.01
25	A	601	579	46.33
26	A	574	554	3.87
27	A	517	499	36.86
28	A	495	478	164.98
29	A	382	369	5.90
30	A	329	318	6.83
31	A	279	269	12.14
32	A	143	138	0.34
33	A	78	75	6.62

Atom	x (Å)	y (Å)	z (Å)
N1	-1.669	0.756	0.244
H2	-2.652	0.510	0.200
H3	-1.405	1.657	0.619
C4	1.655	-0.926	0.230
H5	1.579	-1.291	1.262
H6	1.370	-1.755	-0.425
H7	2.689	-0.629	0.034
C8	1.080	1.476	-0.240
H9	0.371	2.262	-0.476
H10	2.129	1.756	-0.246
C11	-0.747	-0.217	-0.035
O12	-1.064	-1.389	-0.301
C13	0.698	0.219	0.000

	N1	H2	H3	C4	H5	H6	H7	C8	H9	H10	C11	O12	C13
N1		1.0139	1.0111	3.7264	3.9722	3.9995	4.5779	2.8832	2.6364	3.9579	1.3695	2.2950	2.4398
H2	1.0139		1.7453	4.5406	4.7190	4.6584	5.4632	3.8802	3.5592	4.9605	2.0521	2.5258	3.3683
H3	1.0111	1.7453		4.0242	4.2438	4.5210	4.7255	2.6360	2.1729	3.6395	2.0914	3.2007	2.6222
C4	3.7264	4.5406	4.0242		1.0974	1.0941	1.0926	2.5138	3.5090	2.7651	2.5193	2.8092	1.5100
H5	3.9722	4.7190	4.2438	1.0974		1.7623	1.7822	3.1867	4.1355	3.4439	2.8719	3.0721	2.1555
H6	3.9995	4.6584	4.5210	1.0941	1.7623		1.7933	3.2489	4.1399	3.5967	2.6463	2.4650	2.1280
H7	4.5779	5.4632	4.7255	1.0926	1.7822	1.7933		2.6630	3.7406	2.4664	3.4614	3.8435	2.1641
C8	2.8832	3.8802	2.6360	2.5138	3.1867	3.2489	2.6630		1.0852	1.0852	2.4993	3.5790	1.3357
H9	2.6364	3.5592	2.1729	3.5090	4.1355	4.1399	3.7406	1.0852		1.8432	2.7552	3.9273	2.1238
H10	3.9579	4.9605	3.6395	2.7651	3.4439	3.5967	2.4664	1.0852	1.8432		3.4941	4.4822	2.1149
C11	1.3695	2.0521	2.0914	2.5193	2.8719	2.6463	3.4614	2.4993	2.7552	3.4941		1.2431	1.5097
O12	2.2950	2.5258	3.2007	2.8092	3.0721	2.4650	3.8435	3.5790	3.9273	4.4822	1.2431		2.4041
C13	2.4398	3.3683	2.6222	1.5100	2.1555	2.1280	2.1641	1.3357	2.1238	2.1149	1.5097	2.4041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	H11	H12	122.839	C1	H11	H13	115.771
C2	C1	C3	119.069	C2	C1	H11	118.093
C3	C1	H11	122.209	C4	H13	H8	123.992
C4	H13	H11	113.083	O5	C4	N6	107.055
O5	C4	H7	108.932	O5	C4	H13	110.519
N6	C4	H7	110.185	N6	C4	H13	108.549
H7	C4	H13	111.502	H8	H13	H11	122.775
H9	H8	H10	116.255	H9	H8	H13	122.288
H10	H8	H13	121.415	H12	H11	H13	121.389

All results from a given calculation for C₄H₇NO (Methacrylamide)

using model chemistry: B3LYP/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

Number	Element	Mulliken	ESP
1	N	-0.762	-0.940
2	H	0.318	0.415
3	H	0.316	0.401
4	C	-0.582	-0.298
5	H	0.209	0.098
6	H	0.234	0.106
7	H	0.189	0.107
8	C	-0.380	-0.501
9	H	0.177	0.180
10	H	0.194	0.212
11	C	0.643	0.703
12	O	-0.505	-0.506
13	C	-0.052	0.021

	x	y	z	Total
	0.003	3.174	1.084	3.354
CHELPG
AIM
ESP	0.024	3.163	1.080	3.343

	x	y	z
x	7.688	0.383	-0.130
y	0.383	8.864	-0.185
z	-0.130	-0.185	3.491

<r²>	164.143
(<r²>)^1/2	12.812

All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₄H₇NO (Methacrylamide)