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	-286.722752
Energy at 298.15K	-286.730602
HF Energy	-286.722752
Nuclear repulsion energy	228.623175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3721	3592	37.37
2	A	3588	3464	37.12
3	A	3223	3112	9.83
4	A	3143	3035	6.10
5	A	3124	3016	12.74
6	A	3092	2985	10.96
7	A	3037	2932	15.22
8	A	1747	1686	299.22
9	A	1693	1634	58.13
10	A	1618	1562	99.80
11	A	1498	1446	19.01
12	A	1476	1425	10.10
13	A	1450	1400	9.46
14	A	1417	1368	4.46
15	A	1373	1325	98.72
16	A	1234	1191	55.95
17	A	1093	1055	2.48
18	A	1075	1038	0.21
19	A	1028	992	6.01
20	A	958	925	34.22
21	A	951	918	10.95
22	A	821	792	12.75
23	A	743	717	4.13
24	A	685	661	7.66
25	A	580	560	8.97
26	A	571	551	6.40
27	A	513	495	3.71
28	A	379	366	4.96
29	A	320	308	22.75
30	A	309	298	156.55
31	A	263	254	26.72
32	A	168	162	0.34
33	A	70	68	4.38

Atom	x (Å)	y (Å)	z (Å)
N1	-1.677	0.728	0.293
H2	-2.644	0.446	0.323
H3	-1.412	1.560	0.790
C4	1.698	-0.886	0.285
H5	2.341	-0.603	1.120
H6	1.196	-1.820	0.526
H7	2.334	-1.067	-0.583
C8	1.045	1.457	-0.300
H9	0.320	2.218	-0.561
H10	2.087	1.757	-0.332
C11	-0.757	-0.234	-0.038
O12	-1.070	-1.356	-0.374
C13	0.693	0.206	-0.003

	N1	H2	H3	C4	H5	H6	H7	C8	H9	H10	C11	O12	C13
N1		1.0074	1.0050	3.7412	4.3135	3.8477	4.4813	2.8800	2.6336	3.9521	1.3723	2.2707	2.4448
H2	1.0074		1.7255	4.5414	5.1562	4.4631	5.2812	3.8755	3.5644	4.9527	2.0382	2.4916	3.3609
H3	1.0050	1.7255		3.9886	4.3448	4.2777	4.7771	2.6899	2.2925	3.6797	2.0821	3.1583	2.6253
C4	3.7412	4.5414	3.9886		1.0914	1.0878	1.0914	2.5017	3.4995	2.7419	2.5600	2.8840	1.5115
H5	4.3135	5.1562	4.3448	1.0914		1.7736	1.7650	2.8183	3.8562	2.7832	3.3280	3.7997	2.1524
H6	3.8477	4.4631	4.2777	1.0878	1.7736		1.7591	3.3834	4.2726	3.7854	2.5782	2.4824	2.1535
H7	4.4813	5.2812	4.7771	1.0914	1.7650	1.7591		2.8482	3.8532	2.8458	3.2472	3.4231	2.1566
C8	2.8800	3.8755	2.6899	2.5017	2.8183	3.3834	2.8482		1.0828	1.0846	2.4850	3.5202	1.3338
H9	2.6336	3.5644	2.2925	3.4995	3.8562	4.2726	3.8532	1.0828		1.8403	2.7283	3.8388	2.1211
H10	3.9521	4.9527	3.6797	2.7419	2.7832	3.7854	2.8458	1.0846	1.8403		3.4839	4.4338	2.1119
C11	1.3723	2.0382	2.0821	2.5600	3.3280	2.5782	3.2472	2.4850	2.7283	3.4839		1.2121	1.5150
O12	2.2707	2.4916	3.1583	2.8840	3.7997	2.4824	3.4231	3.5202	3.8388	4.4338	1.2121		2.3840
C13	2.4448	3.3609	2.6253	1.5115	2.1524	2.1535	2.1566	1.3338	2.1211	2.1119	1.5150	2.3840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	H11	H12	122.834	C1	H11	H13	115.631
C2	C1	C3	118.066	C2	C1	H11	117.024
C3	C1	H11	121.521	C4	H13	H8	122.978
C4	H13	H11	115.537	O5	C4	N6	108.948
O5	C4	H7	107.911	O5	C4	H13	110.532
N6	C4	H7	107.643	N6	C4	H13	110.835
H7	C4	H13	110.869	H8	H13	H11	121.324
H9	H8	H10	116.227	H9	H8	H13	122.399
H10	H8	H13	121.330	H12	H11	H13	121.506

All results from a given calculation for C₄H₇NO (Methacrylamide)

using model chemistry: B3LYP/TZVP

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	N	-0.388
2	H	0.245
3	H	0.243
4	C	-0.357
5	H	0.119
6	H	0.130
7	H	0.155
8	C	-0.233
9	H	0.124
10	H	0.120
11	C	0.242
12	O	-0.344
13	C	-0.057

	x	y	z	Total
	0.409	3.155	1.521	3.526
CHELPG
AIM
ESP

	x	y	z
x	9.220	0.416	-0.220
y	0.416	10.476	-0.155
z	-0.220	-0.155	6.064

<r²>	164.102
(<r²>)^1/2	12.810

All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₄H₇NO (Methacrylamide)