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	-287.807704
Energy at 298.15K	-287.817941
Nuclear repulsion energy	240.285108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3772	3610	37.13
2	A	3632	3476	36.66
3	A	3130	2996	42.86
4	A	3128	2994	38.47
5	A	3103	2970	4.98
6	A	3079	2947	14.47
7	A	3072	2940	19.11
8	A	3048	2917	28.90
9	A	3040	2910	14.59
10	A	1808	1731	303.60
11	A	1618	1549	126.67
12	A	1509	1444	7.18
13	A	1499	1435	7.41
14	A	1492	1428	2.72
15	A	1462	1399	8.08
16	A	1423	1362	83.49
17	A	1411	1351	2.02
18	A	1363	1305	44.44
19	A	1328	1271	7.89
20	A	1261	1207	48.56
21	A	1249	1196	1.22
22	A	1144	1095	0.31
23	A	1116	1068	1.12
24	A	1087	1040	0.53
25	A	1062	1017	2.67
26	A	940	900	2.35
27	A	886	848	0.52
28	A	849	813	2.82
29	A	748	715	6.15
30	A	653	625	4.19
31	A	615	588	11.63
32	A	514	492	3.87
33	A	423	404	1.94
34	A	340	325	3.06
35	A	247	236	0.10
36	A	180	172	9.01
37	A	165	158	179.64
38	A	95	91	0.72
39	A	25	24	2.39

Atom	x (Å)	y (Å)	z (Å)
C1	-2.710	-0.221	0.027
H2	-2.842	-0.560	1.055
H3	-3.507	0.486	-0.192
H4	-2.847	-1.084	-0.623
C5	-1.345	0.412	-0.170
H6	-1.243	0.775	-1.192
H7	-1.229	1.286	0.467
C8	-0.213	-0.551	0.128
H9	-0.253	-1.417	-0.536
H10	-0.314	-0.943	1.143
N11	2.189	-0.757	-0.093
H12	3.120	-0.385	-0.095
H13	2.060	-1.749	-0.099
C14	1.148	0.104	0.032
O15	1.307	1.304	0.077

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0898	1.0880	1.0898	1.5169	2.1516	2.1575	2.5202	2.7903	2.7401	4.9297	5.8332	5.0101	3.8714	4.2967
H2	1.0898		1.7577	1.7577	2.1645	3.0639	2.5209	2.7876	3.1576	2.5589	5.1644	6.0744	5.1745	4.1724	4.6526
H3	1.0880	1.7577		1.7573	2.1636	2.4921	2.5026	3.4682	3.7859	3.7448	5.8314	6.6849	5.9998	4.6764	4.8908
H4	1.0898	1.7577	1.7573		2.1676	2.5204	3.0696	2.7902	2.6172	3.0917	5.0745	6.0307	4.9794	4.2192	4.8425
C5	1.5169	2.1645	2.1636	2.1676		1.0897	1.0878	1.5154	2.1611	2.1503	3.7233	4.5361	4.0332	2.5202	2.8092
H6	2.1516	3.0639	2.4921	2.5204	1.0897		1.7361	2.1359	2.4931	3.0448	3.9164	4.6462	4.2984	2.7692	2.8976
H7	2.1575	2.5209	2.5026	3.0696	1.0878	1.7361		2.1263	3.0436	2.5027	4.0216	4.6929	4.5109	2.6902	2.5662
C8	2.5202	2.7876	3.4682	2.7902	1.5154	2.1359	2.1263		1.0916	1.0932	2.4213	3.3446	2.5794	1.5137	2.3988
H9	2.7903	3.1576	3.7859	2.6172	2.1611	2.4931	3.0436	1.0916		1.7461	2.5676	3.5538	2.3767	2.1440	3.1952
H10	2.7401	2.5589	3.7448	3.0917	2.1503	3.0448	2.5027	1.0932	1.7461		2.7978	3.6925	2.7978	2.1137	2.9685
N11	4.9297	5.1644	5.8314	5.0745	3.7233	3.9164	4.0216	2.4213	2.5676	2.7978		1.0022	0.9999	1.3570	2.2482
H12	5.8332	6.0744	6.6849	6.0307	4.5361	4.6462	4.6929	3.3446	3.5538	3.6925	1.0022		1.7268	2.0356	2.4837
H13	5.0101	5.1745	5.9998	4.9794	4.0332	4.2984	4.5109	2.5794	2.3767	2.7978	0.9999	1.7268		2.0692	3.1489
C14	3.8714	4.1724	4.6764	4.2192	2.5202	2.7692	2.6902	1.5137	2.1440	2.1137	1.3570	2.0356	2.0692		1.2110
O15	4.2967	4.6526	4.8908	4.8425	2.8092	2.8976	2.5662	2.3988	3.1952	2.9685	2.2482	2.4837	3.1489	1.2110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.190	C1	C5	H7	110.771
C1	C5	C8	112.426	H2	C1	H3	107.630
H2	C1	H4	107.494	H2	C1	C5	111.215
H3	C1	H4	107.591	H3	C1	C5	111.251
H4	C1	C5	111.463	C5	C8	H9	110.939
C5	C8	H10	109.979	C5	C8	C14	112.603
H6	C5	H7	105.744	H6	C5	C8	109.053
H7	C5	C8	108.415	C8	C14	N11	114.906
C8	C14	O15	122.991	H9	C8	H10	106.106
H9	C8	C14	109.697	H10	C8	C14	107.246
N11	C14	O15	122.099	H12	N11	H13	119.196
H12	N11	C14	118.506	H13	N11	C14	122.059

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B1B95/cc-pVTZ

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	-0.366
2	H	0.109
3	H	0.123
4	H	0.107
5	C	-0.210
6	H	0.124
7	H	0.136
8	C	-0.264
9	H	0.115
10	H	0.135
11	N	-0.262
12	H	0.174
13	H	0.174
14	C	0.240
15	O	-0.336

	x	y	z	Total
	0.311	-3.550	-0.059	3.564
CHELPG
AIM
ESP

	x	y	z
x	10.367	-0.316	-0.115
y	-0.316	8.804	0.011
z	-0.115	0.011	6.749

<r²>	214.863
(<r²>)^1/2	14.658

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)