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	-286.165683
Energy at 298.15K	-286.176426
Nuclear repulsion energy	247.343632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3687	3544	27.61
2	A	3555	3417	27.20
3	A	3158	3035	12.37
4	A	3137	3015	14.96
5	A	3136	3014	27.75
6	A	3130	3009	21.52
7	A	3069	2950	14.79
8	A	3065	2946	20.22
9	A	3055	2936	21.18
10	A	1762	1693	189.16
11	A	1671	1606	86.86
12	A	1571	1511	20.23
13	A	1559	1498	12.18
14	A	1548	1488	3.69
15	A	1541	1481	3.62
16	A	1460	1403	31.51
17	A	1441	1385	13.38
18	A	1401	1347	39.78
19	A	1352	1300	26.67
20	A	1306	1255	91.56
21	A	1222	1175	3.95
22	A	1152	1108	4.69
23	A	1136	1092	10.62
24	A	1088	1046	4.90
25	A	1000	961	0.53
26	A	973	936	6.16
27	A	918	882	4.90
28	A	796	765	34.03
29	A	750	721	9.61
30	A	617	593	34.59
31	A	606	583	70.29
32	A	505	485	174.13
33	A	482	464	13.81
34	A	352	338	0.84
35	A	306	294	7.79
36	A	248	238	5.20
37	A	240	231	0.20
38	A	200	193	0.60
39	A	43	41	6.26

Atom	x (Å)	y (Å)	z (Å)
C1	-1.572	-0.960	-0.416
H2	-1.320	-1.664	-1.217
H3	-1.464	-1.485	0.538
H4	-2.611	-0.636	-0.545
C5	-1.091	1.311	0.593
H6	-0.400	2.162	0.623
H7	-1.135	0.866	1.594
C8	-0.622	0.241	-0.420
H9	-0.571	0.688	-1.422
N10	1.785	0.588	-0.437
H11	2.737	0.380	-0.156
H12	1.616	1.378	-1.045
C13	0.777	-0.222	0.005
O14	0.973	-1.213	0.724
H15	-2.089	1.677	0.327

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.0959	1.0943	1.0956	2.5315	3.4928	2.7501	1.5317	2.1752	3.6973	4.5198	4.0029	2.4978	2.8001	2.7876
H2	1.0959		1.7701	1.7816	3.4901	4.3437	3.7861	2.1798	2.4768	3.9143	4.6646	4.2307	2.8226	3.0380	3.7594
H3	1.0943	1.7701		1.7920	2.8219	3.8002	2.5981	2.1464	3.0598	3.9756	4.6478	4.4928	2.6267	2.4589	3.2303
H4	1.0956	1.7816	1.7920		2.7196	3.7521	3.0013	2.1772	2.5848	4.5643	5.4567	4.7079	3.4566	3.8453	2.5256
C5	2.5315	3.4901	2.8219	2.7196		1.0964	1.0963	1.5466	2.1724	3.1396	4.0097	3.1642	2.4873	3.2628	1.0962
H6	3.4928	4.3437	3.8002	3.7521	1.0964		1.7788	2.1968	2.5261	2.8940	3.6902	2.7307	2.7296	3.6443	1.7826
H7	2.7501	3.7861	2.5981	3.0013	1.0963	1.7788		2.1701	3.0732	3.5680	4.2762	3.8459	2.7138	3.0853	1.7818
C8	1.5317	2.1798	2.1464	2.1772	1.5466	2.1968	2.1701		1.0983	2.4319	3.3714	2.5861	1.5331	2.4421	2.1846
H9	2.1752	2.4768	3.0598	2.5848	2.1724	2.5261	3.0732	1.0983		2.5556	3.5547	2.3234	2.1632	3.2557	2.5180
N10	3.6973	3.9143	3.9756	4.5643	3.1396	2.8940	3.5680	2.4319	2.5556		1.0134	1.0111	1.3669	2.2910	4.0965
H11	4.5198	4.6646	4.6478	5.4567	4.0097	3.6902	4.2762	3.3714	3.5547	1.0134		1.7443	2.0564	2.5337	5.0203
H12	4.0029	4.2307	4.4928	4.7079	3.1642	2.7307	3.8459	2.5861	2.3234	1.0111	1.7443		2.0893	3.2017	3.9618
C13	2.4978	2.8226	2.6267	3.4566	2.4873	2.7296	2.7138	1.5331	2.1632	1.3669	2.0564	2.0893		1.2395	3.4532
O14	2.8001	3.0380	2.4589	3.8453	3.2628	3.6443	3.0853	2.4421	3.2557	2.2910	2.5337	3.2017	1.2395		4.2288
H15	2.7876	3.7594	3.2303	2.5256	1.0962	1.7826	1.7818	2.1846	2.5180	4.0965	5.0203	3.9618	3.4532	4.2288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	110.643	C1	C8	H9	110.507
C1	C8	C13	109.168	H2	C1	H3	107.837
H2	C1	H4	108.771	H2	C1	C8	111.022
H3	C1	H4	109.832	H3	C1	C8	108.492
H4	C1	C8	110.835	C5	C8	H9	109.267
C5	C8	C13	107.731	H6	C5	H7	108.436
H6	C5	C8	111.296	H6	C5	H15	108.789
H7	C5	C8	109.200	H7	C5	H15	108.719
C8	C5	H15	110.343	C8	C13	N10	113.855
C8	C13	O14	123.127	H9	C8	C13	109.472
N10	C13	O14	122.966	H11	N10	H12	118.992
H11	N10	C13	118.767	H12	N10	C13	122.235

All results from a given calculation for C₄H₉NO (Propanamide, 2-methyl-)

using model chemistry: B3PW91/3-21G

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	C	-0.579
2	H	0.214
3	H	0.238
4	H	0.199
5	C	-0.580
6	H	0.204
7	H	0.229
8	C	-0.406
9	H	0.211
10	N	-0.794
11	H	0.334
12	H	0.329
13	C	0.701
14	O	-0.515
15	H	0.215

	x	y	z	Total
	0.429	3.050	-1.886	3.611
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>	172.145
(<r²>)^1/2	13.120

All results from a given calculation for C4H9NO (Propanamide, 2-methyl-)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₄H₉NO (Propanamide, 2-methyl-)