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	-284.857330
Energy at 298.15K	-284.865637
HF Energy	-284.857330
Nuclear repulsion energy	230.107257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3957	3555	46.05
2	A	3830	3441	51.07
3	A	3421	3073	13.11
4	A	3343	3004	8.09
5	A	3301	2966	16.34
6	A	3277	2944	25.07
7	A	3215	2889	25.27
8	A	1975	1774	398.56
9	A	1866	1677	40.76
10	A	1797	1615	123.20
11	A	1639	1473	14.93
12	A	1622	1457	6.16
13	A	1589	1428	11.26
14	A	1568	1409	10.68
15	A	1515	1361	108.45
16	A	1345	1209	65.34
17	A	1216	1093	8.28
18	A	1180	1060	0.52
19	A	1122	1008	7.64
20	A	1095	984	41.25
21	A	1028	924	2.97
22	A	909	816	36.67
23	A	808	726	5.80
24	A	751	675	24.07
25	A	628	564	24.72
26	A	598	538	33.84
27	A	553	497	5.95
28	A	426	383	191.74
29	A	399	359	45.08
30	A	353	317	4.97
31	A	284	255	12.43
32	A	186	167	0.16
33	A	77	69	4.06

Atom	x (Å)	y (Å)	z (Å)
N1	-1.680	0.718	0.261
H2	-2.617	0.389	0.341
H3	-1.433	1.504	0.817
C4	1.681	-0.889	0.269
H5	1.496	-1.343	1.238
H6	1.583	-1.672	-0.473
H7	2.696	-0.511	0.253
C8	1.041	1.460	-0.276
H9	0.321	2.219	-0.523
H10	2.074	1.761	-0.290
C11	-0.746	-0.223	-0.046
O12	-1.047	-1.342	-0.353
C13	0.694	0.213	-0.008

	N1	H2	H3	C4	H5	H6	H7	C8	H9	H10	C11	O12	C13
N1		0.9962	0.9933	3.7257	3.9098	4.1110	4.5450	2.8716	2.6213	3.9349	1.3612	2.2414	2.4417
H2	0.9962		1.6945	4.4843	4.5513	4.7484	5.3888	3.8616	3.5675	4.9279	2.0060	2.4377	3.3334
H3	0.9933	1.6945		3.9651	4.1056	4.5656	4.6281	2.7050	2.3199	3.6861	2.0488	3.1011	2.6207
C4	3.7257	4.4843	3.9651		1.0856	1.0830	1.0832	2.4954	3.4837	2.7367	2.5364	2.8344	1.5057
H5	3.9098	4.5513	4.1056	1.0856		1.7440	1.7612	3.2180	4.1430	3.5071	2.8154	2.9993	2.1488
H6	4.1110	4.7484	4.5656	1.0830	1.7440		1.7650	3.1855	4.0909	3.4730	2.7760	2.6532	2.1358
H7	4.5450	5.3888	4.6281	1.0832	1.7612	1.7650		2.6271	3.7001	2.4167	3.4666	3.8816	2.1449
C8	2.8716	3.8616	2.7050	2.4954	3.2180	3.1855	2.6271		1.0747	1.0754	2.4662	3.4962	1.3222
H9	2.6213	3.5675	2.3199	3.4837	4.1430	4.0909	3.7001	1.0747		1.8267	2.7071	3.8185	2.1038
H10	3.9349	4.9279	3.6861	2.7367	3.5071	3.4730	2.4167	1.0754	1.8267		3.4565	4.4016	2.0928
C11	1.3612	2.0060	2.0488	2.5364	2.8154	2.7760	3.4666	2.4662	2.7071	3.4565		1.1990	1.5047
O12	2.2414	2.4377	3.1011	2.8344	2.9993	2.6532	3.8816	3.4962	3.8185	4.4016	1.1990		2.3597
C13	2.4417	3.3334	2.6207	1.5057	2.1488	2.1358	2.1449	1.3222	2.1038	2.0928	1.5047	2.3597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	H11	H12	122.074	C1	H11	H13	116.771
C2	C1	C3	116.789	C2	C1	H11	115.763
C3	C1	H11	120.146	C4	H13	H8	123.740
C4	H13	H11	114.815	O5	C4	N6	107.065
O5	C4	H7	108.598	O5	C4	H13	110.997
N6	C4	H7	109.132	N6	C4	H13	110.115
H7	C4	H13	110.834	H8	H13	H11	121.342
H9	H8	H10	116.335	H9	H8	H13	122.393
H10	H8	H13	121.239	H12	H11	H13	121.144

All results from a given calculation for C₄H₇NO (Methacrylamide)

using model chemistry: HF/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	-0.913
2	H	0.391
3	H	0.383
4	C	-0.497
5	H	0.178
6	H	0.208
7	H	0.168
8	C	-0.422
9	H	0.194
10	H	0.191
11	C	0.733
12	O	-0.591
13	C	-0.024

	x	y	z	Total
	0.540	3.205	1.723	3.679
CHELPG	0.582	3.231	1.723	3.707
AIM
ESP	0.588	3.187	1.728	3.673

	x	y	z
x	7.361	0.563	-0.151
y	0.563	9.022	-0.240
z	-0.151	-0.240	4.240

<r²>	162.440
(<r²>)^1/2	12.745

All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₄H₇NO (Methacrylamide)