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	-287.491192
Energy at 298.15K	-287.501311
Nuclear repulsion energy	237.228132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3662	3612	24.36
2	A	3518	3470	19.36
3	A	3062	3020	32.04
4	A	3057	3015	48.57
5	A	3035	2993	0.44
6	A	3002	2961	18.62
7	A	2989	2948	26.29
8	A	2976	2935	26.07
9	A	2958	2917	13.95
10	A	1753	1729	234.51
11	A	1568	1547	110.80
12	A	1473	1453	5.15
13	A	1465	1445	6.77
14	A	1457	1437	2.39
15	A	1427	1407	6.07
16	A	1378	1359	1.89
17	A	1369	1350	70.05
18	A	1324	1306	22.75
19	A	1281	1264	34.40
20	A	1228	1211	28.91
21	A	1212	1195	5.40
22	A	1106	1091	0.95
23	A	1081	1066	2.57
24	A	1051	1037	1.03
25	A	1030	1016	1.72
26	A	910	898	2.50
27	A	860	848	0.80
28	A	823	812	5.07
29	A	732	722	6.42
30	A	658	649	5.77
31	A	598	590	12.64
32	A	505	498	6.76
33	A	412	406	1.98
34	A	334	330	2.34
35	A	247	244	0.22
36	A	183	180	7.90
37	A	149	147	200.87
38	A	92	91	2.47
39	A	51	50	4.15

Atom	x (Å)	y (Å)	z (Å)
C1	-2.741	-0.185	0.047
H2	-2.881	-0.278	1.138
H3	-3.530	0.483	-0.334
H4	-2.910	-1.183	-0.394
C5	-1.348	0.353	-0.290
H6	-1.245	0.477	-1.383
H7	-1.198	1.357	0.142
C8	-0.218	-0.547	0.221
H9	-0.245	-1.537	-0.272
H10	-0.360	-0.738	1.303
N11	2.197	-0.769	-0.151
H12	3.140	-0.391	-0.173
H13	2.072	-1.775	-0.134
C14	1.159	0.106	0.058
O15	1.333	1.325	0.119

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1038	1.1020	1.1039	1.5309	2.1732	2.1831	2.5552	2.8566	2.7483	4.9763	5.8886	5.0720	3.9109	4.3456
H2	1.1038		1.7795	1.7789	2.1882	3.0991	2.5490	2.8296	3.2437	2.5680	5.2620	6.1630	5.3282	4.1996	4.6226
H3	1.1020	1.7795		1.7788	2.1865	2.5153	2.5350	3.5134	3.8573	3.7711	5.8653	6.7292	6.0436	4.7206	4.9564
H4	1.1039	1.7789	1.7788		2.1933	2.5509	3.1091	2.8341	2.6916	3.0952	5.1296	6.1056	5.0239	4.2923	4.9557
C5	1.5309	2.1882	2.1865	2.1933		1.1049	1.1028	1.5332	2.1885	2.1695	3.7210	4.5509	4.0313	2.5431	2.8811
H6	2.1732	3.0991	2.5153	2.5509	1.1049		1.7614	2.1628	2.5075	3.0783	3.8616	4.6306	4.1989	2.8268	3.1018
H7	2.1831	2.5490	2.5350	3.1091	1.1028	1.7614		2.1434	3.0746	2.5380	4.0166	4.6879	4.5366	2.6698	2.5318
C8	2.5552	2.8296	3.5134	2.8341	1.5332	2.1628	2.1434		1.1059	1.1078	2.4531	3.3841	2.6222	1.5327	2.4334
H9	2.8566	3.2437	3.8573	2.6916	2.1885	2.5075	3.0746	1.1059		1.7699	2.5623	3.5745	2.3330	2.1861	3.2914
H10	2.7483	2.5680	3.7711	3.0952	2.1695	3.0783	2.5380	1.1078	1.7699		2.9420	3.8143	3.0092	2.1383	2.9202
N11	4.9763	5.2620	5.8653	5.1296	3.7210	3.8616	4.0166	2.4531	2.5623	2.9420		1.0160	1.0143	1.3738	2.2814
H12	5.8886	6.1630	6.7292	6.1056	4.5509	4.6306	4.6879	3.3841	3.5745	3.8143	1.0160		1.7485	2.0555	2.5094
H13	5.0720	5.3282	6.0436	5.0239	4.0313	4.1989	4.5366	2.6222	2.3330	3.0092	1.0143	1.7485		2.1002	3.1974
C14	3.9109	4.1996	4.7206	4.2923	2.5431	2.8268	2.6698	1.5327	2.1861	2.1383	1.3738	2.0555	2.1002		1.2328
O15	4.3456	4.6226	4.9564	4.9557	2.8811	3.1018	2.5318	2.4334	3.2914	2.9202	2.2814	2.5094	3.1974	1.2328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.024	C1	C5	H7	110.929
C1	C5	C8	113.011	H2	C1	H3	107.556
H2	C1	H4	107.373	H2	C1	C5	111.278
H3	C1	H4	107.495	H3	C1	C5	111.248
H4	C1	C5	111.676	C5	C8	H9	111.010
C5	C8	H10	109.406	C5	C8	C14	112.094
H6	C5	H7	105.852	H6	C5	C8	109.060
H7	C5	C8	107.685	C8	C14	N11	115.030
C8	C14	O15	122.905	H9	C8	H10	106.162
H9	C8	C14	110.854	H10	C8	C14	107.053
N11	C14	O15	122.063	H12	N11	H13	118.908
H12	N11	C14	117.889	H13	N11	C14	122.442

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: PBEPBE/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	C	-0.372
2	H	0.119
3	H	0.122
4	H	0.115
5	C	-0.209
6	H	0.120
7	H	0.145
8	C	-0.293
9	H	0.106
10	H	0.143
11	N	-0.592
12	H	0.275
13	H	0.266
14	C	0.527
15	O	-0.472

	x	y	z	Total
	0.439	-3.400	-0.029	3.428
CHELPG
AIM
ESP

	x	y	z
x	9.792	-0.421	-0.218
y	-0.421	8.221	0.104
z	-0.218	0.104	5.944

<r²>	218.766
(<r²>)^1/2	14.791

All results from a given calculation for C4H9NO (Butanamide)

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

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)