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	-286.511427
Energy at 298.15K	-286.519173
Nuclear repulsion energy	226.298373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3608	3580	18.39
2	A	3476	3449	16.20
3	A	3158	3134	14.56
4	A	3077	3053	8.94
5	A	3064	3040	13.72
6	A	3029	3006	14.28
7	A	2972	2949	18.02
8	A	1698	1685	201.85
9	A	1644	1632	29.72
10	A	1567	1555	81.29
11	A	1470	1459	12.76
12	A	1447	1436	7.27
13	A	1416	1405	8.79
14	A	1380	1370	2.80
15	A	1327	1317	77.82
16	A	1198	1189	50.44
17	A	1059	1051	6.35
18	A	1045	1037	0.55
19	A	997	989	4.10
20	A	927	920	4.28
21	A	908	901	30.79
22	A	791	785	11.88
23	A	719	713	5.95
24	A	653	648	12.18
25	A	560	555	24.57
26	A	544	540	5.77
27	A	494	490	5.66
28	A	389	386	158.25
29	A	364	361	22.05
30	A	315	313	3.88
31	A	260	258	10.62
32	A	160	159	0.31
33	A	72	72	3.86

Atom	x (Å)	y (Å)	z (Å)
N1	-1.692	0.763	0.233
H2	-2.652	0.435	0.320
H3	-1.431	1.575	0.786
C4	1.686	-0.916	0.249
H5	1.544	-1.351	1.253
H6	1.510	-1.733	-0.467
H7	2.726	-0.568	0.162
C8	1.078	1.480	-0.259
H9	0.355	2.262	-0.504
H10	2.132	1.772	-0.269
C11	-0.751	-0.221	-0.038
O12	-1.080	-1.380	-0.325
C13	0.704	0.208	-0.004

	N1	H2	H3	C4	H5	H6	H7	C8	H9	H10	C11	O12	C13
N1		1.0181	1.0164	3.7726	3.9976	4.1200	4.6147	2.9036	2.6425	3.9866	1.3884	2.2975	2.4708
H2	1.0181		1.7340	4.5443	4.6545	4.7586	5.4728	3.9168	3.6142	5.0020	2.0427	2.4863	3.3791
H3	1.0164	1.7340		4.0262	4.1988	4.6004	4.7184	2.7196	2.3084	3.7212	2.0897	3.1764	2.6550
C4	3.7726	4.5443	4.0262		1.1035	1.1008	1.0994	2.5237	3.5264	2.7727	2.5504	2.8634	1.5142
H5	3.9976	4.6545	4.1988	1.1035		1.7628	1.7890	3.2432	4.1896	3.5230	2.8649	3.0624	2.1718
H6	4.1200	4.7586	4.6004	1.1008	1.7628		1.7968	3.2487	4.1582	3.5644	2.7537	2.6183	2.1525
H7	4.6147	5.4728	4.7184	1.0994	1.7890	1.7968		2.6624	3.7512	2.4521	3.4996	3.9219	2.1722
C8	2.9036	3.9168	2.7196	2.5237	3.2432	3.2487	2.6624		1.0923	1.0934	2.5080	3.5840	1.3502
H9	2.6425	3.6142	2.3084	3.5264	4.1896	4.1582	3.7512	1.0923		1.8579	2.7583	3.9187	2.1421
H10	3.9866	5.0020	3.7212	2.7727	3.5230	3.5644	2.4521	1.0934	1.8579		3.5123	4.5004	2.1337
C11	1.3884	2.0427	2.0897	2.5504	2.8649	2.7537	3.4996	2.5080	2.7583	3.5123		1.2386	1.5174
O12	2.2975	2.4863	3.1764	2.8634	3.0624	2.6183	3.9219	3.5840	3.9187	4.5004	1.2386		2.4103
C13	2.4708	3.3791	2.6550	1.5142	2.1718	2.1525	2.1722	1.3502	2.1421	2.1337	1.5174	2.4103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	H11	H12	121.890	C1	H11	H13	116.417
C2	C1	C3	116.923	C2	C1	H11	115.305
C3	C1	H11	119.879	C4	H13	H8	123.444
C4	H13	H11	114.553	O5	C4	N6	106.201
O5	C4	H7	108.606	O5	C4	H13	111.158
N6	C4	H7	109.499	N6	C4	H13	109.787
H7	C4	H13	111.440	H8	H13	H11	121.893
H9	H8	H10	116.427	H9	H8	H13	122.214
H10	H8	H13	121.314	H12	H11	H13	121.667

All results from a given calculation for C₄H₇NO (Methacrylamide)

using model chemistry: BLYP/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

Number	Element	Mulliken
1	N	-0.557
2	H	0.256
3	H	0.247
4	C	-0.332
5	H	0.110
6	H	0.134
7	H	0.088
8	C	-0.255
9	H	0.084
10	H	0.086
11	C	0.477
12	O	-0.471
13	C	0.133

	x	y	z	Total
	0.225	2.744	1.505	3.138
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	166.445
(<r²>)^1/2	12.901

All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₄H₇NO (Methacrylamide)