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	-287.507636
Energy at 298.15K	-287.517805
Nuclear repulsion energy	236.906409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3657	3616	30.72
2	A	3513	3473	22.92
3	A	3054	3019	33.20
4	A	3050	3015	48.11
5	A	3028	2994	0.76
6	A	3002	2968	15.94
7	A	2981	2947	31.12
8	A	2969	2935	31.42
9	A	2959	2925	14.92
10	A	1716	1697	315.84
11	A	1569	1551	109.74
12	A	1462	1445	9.05
13	A	1456	1439	10.15
14	A	1449	1432	2.50
15	A	1419	1403	9.74
16	A	1370	1354	2.38
17	A	1361	1345	80.09
18	A	1317	1302	25.08
19	A	1274	1259	31.24
20	A	1228	1214	32.38
21	A	1206	1193	9.29
22	A	1099	1086	1.07
23	A	1081	1069	2.87
24	A	1043	1031	0.93
25	A	1023	1011	3.90
26	A	907	897	2.60
27	A	856	847	0.98
28	A	829	820	3.51
29	A	729	721	4.47
30	A	664	656	3.17
31	A	591	584	9.91
32	A	513	507	8.69
33	A	413	409	2.50
34	A	331	327	1.46
35	A	241	238	0.59
36	A	201	199	186.90
37	A	180	178	15.51
38	A	93	92	2.17
39	A	40	39	5.06

Atom	x (Å)	y (Å)	z (Å)
C1	-2.743	-0.177	0.030
H2	-2.910	-0.137	1.121
H3	-3.526	0.434	-0.448
H4	-2.894	-1.222	-0.292
C5	-1.344	0.332	-0.335
H6	-1.214	0.320	-1.433
H7	-1.218	1.382	-0.022
C8	-0.225	-0.497	0.313
H9	-0.267	-1.547	-0.034
H10	-0.375	-0.522	1.409
N11	2.165	-0.800	-0.179
H12	3.114	-0.451	-0.287
H13	2.005	-1.802	-0.201
C14	1.162	0.105	0.074
O15	1.379	1.321	0.119

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1042	1.1026	1.1044	1.5326	2.1740	2.1811	2.5544	2.8307	2.7621	4.9520	5.8723	5.0237	3.9150	4.3863
H2	1.1042		1.7804	1.7813	2.1896	3.1002	2.5456	2.8279	3.2106	2.5806	5.2812	6.1950	5.3551	4.2115	4.6399
H3	1.1026	1.7804		1.7800	2.1874	2.5158	2.5313	3.5138	3.8366	3.7811	5.8298	6.7011	5.9711	4.7283	5.0167
H4	1.1044	1.7813	1.7800		2.1949	2.5500	3.1084	2.8311	2.6594	3.1189	5.0776	6.0572	4.9335	4.2824	4.9888
C5	1.5326	2.1896	2.1874	2.1949		1.1055	1.1031	1.5361	2.1863	2.1708	3.6905	4.5268	3.9733	2.5490	2.9324
H6	2.1740	3.1002	2.5158	2.5500	1.1055		1.7659	2.1661	2.5177	3.0808	3.7740	4.5430	4.0474	2.8212	3.1830
H7	2.1811	2.5456	2.5313	3.1084	1.1031	1.7659		2.1516	3.0792	2.5271	4.0289	4.7115	4.5340	2.7026	2.6015
C8	2.5544	2.8279	3.5138	2.8311	1.5361	2.1661	2.1516		1.1061	1.1075	2.4585	3.3926	2.6338	1.5297	2.4313
H9	2.8307	3.2106	3.8366	2.6594	2.1863	2.5177	3.0792	1.1061		1.7730	2.5480	3.5632	2.2920	2.1859	3.3093
H10	2.7621	2.5806	3.7811	3.1189	2.1708	3.0808	2.5271	1.1075	1.7730		3.0088	3.8805	3.1454	2.1302	2.8526
N11	4.9520	5.2812	5.8298	5.0776	3.6905	3.7740	4.0289	2.4585	2.5480	3.0088		1.0171	1.0150	1.3745	2.2811
H12	5.8723	6.1950	6.7011	6.0572	4.5268	4.5430	4.7115	3.3926	3.5632	3.8805	1.0171		1.7505	2.0620	2.5128
H13	5.0237	5.3551	5.9711	4.9335	3.9733	4.0474	4.5340	2.6338	2.2920	3.1454	1.0150	1.7505		2.1028	3.2007
C14	3.9150	4.2115	4.7283	4.2824	2.5490	2.8212	2.7026	1.5297	2.1859	2.1302	1.3745	2.0620	2.1028		1.2360
O15	4.3863	4.6399	5.0167	4.9888	2.9324	3.1830	2.6015	2.4313	3.3093	2.8526	2.2811	2.5128	3.2007	1.2360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.932	C1	C5	H7	110.635
C1	C5	C8	112.690	H2	C1	H3	107.565
H2	C1	H4	107.512	H2	C1	C5	111.236
H3	C1	H4	107.515	H3	C1	C5	111.158
H4	C1	C5	111.651	C5	C8	H9	110.621
C5	C8	H10	109.327	C5	C8	C14	112.492
H6	C5	H7	106.173	H6	C5	C8	109.082
H7	C5	C8	108.099	C8	C14	N11	115.563
C8	C14	O15	122.711	H9	C8	H10	106.441
H9	C8	C14	111.032	H10	C8	C14	106.655
N11	C14	O15	121.721	H12	N11	H13	118.949
H12	N11	C14	118.354	H13	N11	C14	122.569

All results from a given calculation for C₄H₉NO (Butanamide)

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

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	-0.657
2	H	0.169
3	H	0.173
4	H	0.165
5	C	-0.174
6	H	0.171
7	H	0.203
8	C	-0.363
9	H	0.149
10	H	0.196
11	N	-0.529
12	H	0.323
13	H	0.297
14	C	0.356
15	O	-0.478

	x	y	z	Total
	0.032	-3.666	-0.214	3.672
CHELPG
AIM
ESP

	x	y	z
x	11.209	-0.355	-0.298
y	-0.355	9.545	0.014
z	-0.298	0.014	7.477

<r²>	220.049
(<r²>)^1/2	14.834

All results from a given calculation for C4H9NO (Butanamide)

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

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)