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	-248.496860
Energy at 298.15K	-248.504814
Nuclear repulsion energy	176.921325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3604	3595	11.51
2	A	3475	3467	9.13
3	A	3049	3041	24.56
4	A	3024	3017	41.34
5	A	2972	2965	33.06
6	A	2966	2959	26.28
7	A	2938	2931	24.66
8	A	1707	1703	261.54
9	A	1604	1600	79.43
10	A	1488	1485	9.11
11	A	1476	1472	8.73
12	A	1447	1443	6.93
13	A	1388	1384	10.26
14	A	1349	1346	45.43
15	A	1268	1265	10.72
16	A	1248	1245	103.43
17	A	1095	1092	3.24
18	A	1075	1073	0.77
19	A	1025	1022	5.95
20	A	977	975	1.59
21	A	800	798	6.74
22	A	753	751	5.72
23	A	648	647	4.99
24	A	586	585	11.66
25	A	492	491	6.47
26	A	423	422	2.98
27	A	254	253	9.13
28	A	205	205	144.08
29	A	196	196	71.92
30	A	33	33	3.03

Atom	x (Å)	y (Å)	z (Å)
H1	-2.610	-0.070	-0.160
H2	-1.764	-1.590	-0.082
N3	-1.731	-0.579	-0.155
O4	-0.560	1.368	0.082
C5	-0.569	0.139	0.044
H6	0.750	-1.015	1.282
H7	0.610	-1.657	-0.354
C8	0.701	-0.719	0.219
H9	2.877	-0.556	0.070
H10	2.001	0.261	-1.247
H11	2.041	0.994	0.363
C12	1.983	0.037	-0.171

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7416	1.0159	2.5158	2.0619	3.7767	3.5955	3.3958	5.5132	4.7491	4.7994	4.5943
H2	1.7416		1.0143	3.1977	2.1060	2.9177	2.3909	2.6321	4.7571	4.3541	4.6206	4.0861
N3	1.0159	1.0143		2.2841	1.3806	2.9001	2.5852	2.4651	4.6134	3.9783	4.1191	3.7648
O4	2.5158	3.1977	2.2841		1.2288	2.9721	3.2718	2.4421	3.9381	3.0900	2.6420	2.8806
C5	2.0619	2.1060	1.3806	1.2288		2.1461	2.1852	1.5434	3.5153	2.8787	2.7644	2.5630
H6	3.7767	2.9177	2.9001	2.9721	2.1461		1.7633	1.1046	2.4909	3.0969	2.5583	2.1771
H7	3.5955	2.3909	2.5852	3.2718	2.1852	1.7633		1.1026	2.5550	2.5312	3.0959	2.1879
C8	3.3958	2.6321	2.4651	2.4421	1.5434	1.1046	1.1026		2.1866	2.1908	2.1790	1.5384
H9	5.5132	4.7571	4.6134	3.9381	3.5153	2.4909	2.5550	2.1866		1.7800	1.7850	1.0995
H10	4.7491	4.3541	3.9783	3.0900	2.8787	3.0969	2.5312	2.1908	1.7800		1.7700	1.0994
H11	4.7994	4.6206	4.1191	2.6420	2.7644	2.5583	3.0959	2.1790	1.7850	1.7700		1.0969
C12	4.5943	4.0861	3.7648	2.8806	2.5630	2.1771	2.1879	1.5384	1.0995	1.0994	1.0969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.156	H1	N3	C5	117.924
H2	N3	C5	122.399	N3	C5	O4	122.069
N3	C5	C8	114.817	O4	C5	C8	123.114
C5	C8	H6	107.125	C5	C8	H7	110.238
C5	C8	C12	112.536	H6	C8	H7	106.051
H6	C8	C12	109.826	H7	C8	C12	110.795
C8	C12	H9	110.875	C8	C12	H10	111.210
C8	C12	H11	110.431	H9	C12	H10	108.093
H9	C12	H11	108.721	H10	C12	H11	107.395

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: BLYP/6-311G*

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	H	0.329
2	H	0.330
3	N	-0.718
4	O	-0.330
5	C	0.443
6	H	0.216
7	H	0.194
8	C	-0.491
9	H	0.192
10	H	0.202
11	H	0.215
12	C	-0.582

	x	y	z	Total
	-0.998	-3.437	0.157	3.583
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>	130.633
(<r²>)^1/2	11.429

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)