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	-286.123338
Energy at 298.15K	-286.134066
Nuclear repulsion energy	238.720507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3695	3528	29.00
2	A	3561	3401	29.53
3	A	3151	3009	39.11
4	A	3139	2998	30.21
5	A	3119	2978	4.86
6	A	3098	2959	10.40
7	A	3094	2955	9.90
8	A	3060	2922	23.40
9	A	3055	2917	10.92
10	A	1769	1690	205.04
11	A	1670	1595	86.57
12	A	1563	1493	8.04
13	A	1562	1491	9.92
14	A	1541	1471	5.77
15	A	1510	1442	10.39
16	A	1457	1391	3.52
17	A	1406	1342	39.32
18	A	1378	1316	97.35
19	A	1364	1303	33.67
20	A	1296	1238	44.43
21	A	1285	1227	0.82
22	A	1156	1104	2.97
23	A	1145	1093	3.88
24	A	1099	1049	0.40
25	A	1058	1010	1.19
26	A	943	901	5.10
27	A	923	881	2.63
28	A	838	800	3.89
29	A	767	732	27.66
30	A	673	642	69.63
31	A	614	587	10.82
32	A	534	510	148.48
33	A	502	480	92.84
34	A	436	416	1.86
35	A	354	338	4.15
36	A	244	233	0.13
37	A	193	184	9.01
38	A	100	96	0.08
39	A	44	42	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	-2.717	-0.232	0.023
H2	-2.828	-0.768	0.972
H3	-3.514	0.514	-0.041
H4	-2.857	-0.951	-0.791
C5	-1.338	0.431	-0.067
H6	-1.239	0.982	-1.007
H7	-1.205	1.164	0.734
C8	-0.208	-0.594	0.025
H9	-0.264	-1.305	-0.809
H10	-0.298	-1.173	0.954
N11	2.214	-0.750	-0.019
H12	3.148	-0.360	-0.020
H13	2.102	-1.753	-0.040
C14	1.149	0.102	0.010
O15	1.268	1.332	0.030

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0952	1.0937	1.0952	1.5330	2.1730	2.1776	2.5355	2.8043	2.7576	4.9589	5.8668	5.0537	3.8807	4.2816
H2	1.0952		1.7722	1.7726	2.1765	3.0830	2.5344	2.7918	3.1682	2.5626	5.1391	6.0717	5.1283	4.1833	4.6988
H3	1.0937	1.7722		1.7722	2.1778	2.5160	2.5213	3.4879	3.8033	3.7658	5.8664	6.7194	6.0564	4.6817	4.8525
H4	1.0952	1.7726	1.7722		2.1780	2.5307	3.0870	2.7952	2.6178	3.1055	5.1339	6.0832	5.0792	4.2191	4.7862
C5	1.5330	2.1765	2.1778	2.1780		1.0941	1.0935	1.5290	2.1727	2.1673	3.7441	4.5558	4.0751	2.5101	2.7594
H6	2.1730	3.0830	2.5160	2.5307	1.0941		1.7509	2.1473	2.4940	3.0615	3.9872	4.6923	4.4242	2.7403	2.7352
H7	2.1776	2.5344	2.5213	3.0870	1.0935	1.7509		2.1418	3.0597	2.5160	3.9902	4.6734	4.4769	2.6820	2.5770
C8	2.5355	2.7918	3.4879	2.7952	1.5290	2.1473	2.1418		1.0972	1.0982	2.4275	3.3641	2.5849	1.5248	2.4267
H9	2.8043	3.1682	3.8033	2.6178	2.1727	2.4940	3.0597	1.0972		1.7682	2.6591	3.6265	2.5271	2.1551	3.1629
H10	2.7576	2.5626	3.7658	3.1055	2.1673	3.0615	2.5160	1.0982	1.7682		2.7270	3.6718	2.6614	2.1468	3.0954
N11	4.9589	5.1391	5.8664	5.1339	3.7441	3.9872	3.9902	2.4275	2.6591	2.7270		1.0116	1.0097	1.3644	2.2877
H12	5.8668	6.0717	6.7194	6.0832	4.5558	4.6923	4.6734	3.3641	3.6265	3.6718	1.0116		1.7419	2.0519	2.5302
H13	5.0537	5.1283	6.0564	5.0792	4.0751	4.4242	4.4769	2.5849	2.5271	2.6614	1.0097	1.7419		2.0860	3.1969
C14	3.8807	4.1833	4.6817	4.2191	2.5101	2.7403	2.6820	1.5248	2.1551	2.1468	1.3644	2.0519	2.0860		1.2364
O15	4.2816	4.6988	4.8525	4.7862	2.7594	2.7352	2.5770	2.4267	3.1629	3.0954	2.2877	2.5302	3.1969	1.2364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.498	C1	C5	H7	110.896
C1	C5	C8	111.797	H2	C1	H3	108.122
H2	C1	H4	108.052	H2	C1	C5	110.710
H3	C1	H4	108.117	H3	C1	C5	110.898
H4	C1	C5	110.830	C5	C8	H9	110.571
C5	C8	H10	110.087	C5	C8	C14	110.565
H6	C5	H7	106.328	H6	C5	C8	108.764
H7	C5	C8	108.371	C8	C14	N11	114.207
C8	C14	O15	122.667	H9	C8	H10	107.297
H9	C8	C14	109.473	H10	C8	C14	108.773
N11	C14	O15	123.126	H12	N11	H13	119.037
H12	N11	C14	118.704	H13	N11	C14	122.259

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B1B95/3-21G*

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	-0.607
2	H	0.200
3	H	0.209
4	H	0.199
5	C	-0.411
6	H	0.225
7	H	0.232
8	C	-0.517
9	H	0.222
10	H	0.230
11	N	-0.791
12	H	0.331
13	H	0.325
14	C	0.659
15	O	-0.507

	x	y	z	Total
	0.655	-3.542	-0.048	3.602
CHELPG
AIM
ESP

	x	y	z
x	8.261	-0.345	-0.031
y	-0.345	7.383	0.026
z	-0.031	0.026	5.033

<r²>	215.603
(<r²>)^1/2	14.683

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)