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	-247.011703
Energy at 298.15K	-247.020059
HF Energy	-247.011703
Nuclear repulsion energy	179.937133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3964	3561	50.16
2	A	3836	3446	51.47
3	A	3306	2971	32.44
4	A	3285	2952	36.15
5	A	3232	2904	20.35
6	A	3222	2895	29.65
7	A	3198	2874	28.67
8	A	1981	1780	381.80
9	A	1797	1615	126.43
10	A	1644	1478	10.19
11	A	1638	1472	3.90
12	A	1619	1454	3.53
13	A	1576	1416	16.51
14	A	1552	1394	58.17
15	A	1411	1268	0.50
16	A	1402	1260	153.65
17	A	1233	1108	3.13
18	A	1214	1091	1.29
19	A	1159	1042	7.05
20	A	1081	972	2.23
21	A	891	800	14.23
22	A	861	773	1.67
23	A	674	605	19.01
24	A	655	589	19.99
25	A	535	480	6.75
26	A	477	429	4.75
27	A	276	248	10.36
28	A	235	211	44.00
29	A	230	207	256.74
30	A	31	28	0.78

Atom	x (Å)	y (Å)	z (Å)
H1	-2.580	-0.000	0.033
H2	-1.795	-1.512	0.079
N3	-1.742	-0.530	-0.058
O4	-0.509	1.336	0.022
C5	-0.561	0.139	0.007
H6	0.635	-1.335	0.957
H7	0.606	-1.459	-0.778
C8	0.672	-0.748	0.041
H9	2.823	-0.630	0.007
H10	2.028	0.612	-0.951
H11	2.048	0.741	0.791
C12	1.973	0.043	-0.032

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7038	0.9953	2.4642	2.0238	3.6013	3.5969	3.3368	5.4397	4.7517	4.7476	4.5533
H2	1.7038		0.9933	3.1255	2.0631	2.5902	2.5508	2.5836	4.7026	4.4940	4.5117	4.0779
N3	0.9953	0.9933		2.2375	1.3589	2.7070	2.6263	2.4260	4.5667	4.0395	4.0864	3.7588
O4	2.4642	3.1255	2.2375		1.1977	3.0522	3.1139	2.3954	3.8694	2.8125	2.7359	2.7995
C5	2.0238	2.0631	1.3589	1.1977		2.1227	2.1293	1.5195	3.4707	2.8011	2.7899	2.5360
H6	3.6013	2.5902	2.7070	3.0522	2.1227		1.7397	1.0882	2.4874	3.0617	2.5164	2.1599
H7	3.5969	2.5508	2.6263	3.1139	2.1293	1.7397		1.0871	2.4933	2.5184	3.0628	2.1629
C8	3.3368	2.5836	2.4260	2.3954	1.5195	1.0882	1.0871		2.1545	2.1621	2.1613	1.5238
H9	5.4397	4.7026	4.5667	3.8694	3.4707	2.4874	2.4933	2.1545		1.7591	1.7600	1.0851
H10	4.7517	4.4940	4.0395	2.8125	2.8011	3.0617	2.5184	2.1621	1.7591		1.7477	1.0830
H11	4.7476	4.5117	4.0864	2.7359	2.7899	2.5164	3.0628	2.1613	1.7600	1.7477		1.0824
C12	4.5533	4.0779	3.7588	2.7995	2.5360	2.1599	2.1629	1.5238	1.0851	1.0830	1.0824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	117.922	H1	N3	C5	117.730
H2	N3	C5	121.819	N3	C5	O4	122.007
N3	C5	C8	114.765	O4	C5	C8	123.224
C5	C8	H6	107.838	C5	C8	H7	108.410
C5	C8	C12	112.885	H6	C8	H7	106.214
H6	C8	C12	110.458	H7	C8	C12	110.767
C8	C12	H9	110.220	C8	C12	H10	110.946
C8	C12	H11	110.921	H9	C12	H10	108.458
H9	C12	H11	108.580	H10	C12	H11	107.623

All results from a given calculation for C₃H₇NO (Propanamide)

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	H	0.393
2	H	0.383
3	N	-0.917
4	O	-0.595
5	C	0.745
6	H	0.184
7	H	0.185
8	C	-0.432
9	H	0.159
10	H	0.180
11	H	0.186
12	C	-0.470

	x	y	z	Total
	-0.787	-3.762	0.423	3.866
CHELPG	-0.782	-3.768	0.431	3.872
AIM	-1.083	1.375	-0.120	1.754
ESP	-0.769	-3.753	0.438	3.856

	x	y	z
x	6.223	0.266	0.021
y	0.266	6.104	-0.000
z	0.021	-0.000	4.191

<r²>	127.320
(<r²>)^1/2	11.284

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)