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	-287.528622
Energy at 298.15K	-287.538904
Nuclear repulsion energy	239.080366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3579	34.53
2	A	3631	3453	35.38
3	A	3149	2995	36.55
4	A	3147	2993	44.59
5	A	3123	2970	3.99
6	A	3093	2941	17.88
7	A	3081	2930	23.77
8	A	3062	2912	27.59
9	A	3049	2899	12.74
10	A	1840	1749	280.36
11	A	1651	1570	126.37
12	A	1535	1460	6.37
13	A	1527	1452	7.98
14	A	1518	1444	3.17
15	A	1493	1420	7.97
16	A	1445	1374	74.04
17	A	1439	1368	9.88
18	A	1382	1314	34.86
19	A	1337	1271	25.05
20	A	1283	1221	35.23
21	A	1265	1203	3.80
22	A	1155	1098	0.78
23	A	1131	1076	2.96
24	A	1098	1044	0.89
25	A	1076	1023	1.90
26	A	947	901	2.64
27	A	896	853	1.20
28	A	862	820	3.52
29	A	757	720	8.16
30	A	675	642	7.62
31	A	621	591	16.48
32	A	521	495	6.15
33	A	428	407	1.92
34	A	345	328	2.92
35	A	249	236	0.42
36	A	186	177	8.32
37	A	182	173	240.63
38	A	90	85	1.11
39	A	37	35	5.08

Atom	x (Å)	y (Å)	z (Å)
C1	2.700	-0.034	0.012
H2	2.887	-1.112	0.016
H3	3.419	0.438	-0.662
H4	2.874	0.348	1.022
C5	1.262	0.262	-0.431
H6	1.094	1.341	-0.446
H7	1.108	-0.120	-1.445
C8	0.234	-0.400	0.507
H9	0.393	-0.010	1.520
H10	0.394	-1.480	0.524
N11	-1.568	1.175	-0.014
H12	-2.550	1.198	-0.279
H13	-1.449	1.687	0.860
C14	-1.169	-0.157	0.078
O15	-1.919	-1.068	-0.250

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0941	1.0930	1.0941	1.5332	2.1629	2.1591	2.5419	2.7567	2.7697	4.4358	5.4004	4.5710	3.8710	4.7404
H2	1.0941		1.7735	1.7737	2.1743	3.0732	2.5060	2.7907	3.1146	2.5710	5.0078	5.9147	5.2295	4.1671	4.8136
H3	1.0930	1.7735		1.7725	2.1767	2.5036	2.5029	3.4953	3.7583	3.7735	5.0827	6.0297	5.2513	4.6851	5.5619
H4	1.0941	1.7737	1.7725		2.1714	2.5110	3.0693	2.7921	2.5558	3.1210	4.6351	5.6420	4.5281	4.1817	5.1570
C5	1.5332	2.1743	2.1767	2.1714		1.0922	1.0945	1.5412	2.1533	2.1680	3.0026	3.9283	3.3235	2.5183	3.4526
H6	2.1629	3.0732	2.5036	2.5110	1.0922		1.7703	2.1634	2.4866	3.0643	2.7018	3.6510	2.8795	2.7636	3.8628
H7	2.1591	2.5060	2.5029	3.0693	1.0945	1.7703		2.1568	3.0523	2.4972	3.2994	4.0594	3.8879	2.7393	3.3896
C8	2.5419	2.7907	3.4953	2.7921	1.5412	2.1634	2.1568		1.0978	1.0916	2.4495	3.3047	2.7043	1.4865	2.3776
H9	2.7567	3.1146	3.7583	2.5558	2.1533	2.4866	3.0523	1.0978		1.7759	2.7576	3.6549	2.5901	2.1308	3.0982
H10	2.7697	2.5710	3.7735	3.1210	2.1680	3.0643	2.4972	1.0916	1.7759		3.3450	4.0598	3.6795	2.0957	2.4737
N11	4.4358	5.0078	5.0827	4.6351	3.0026	2.7018	3.2994	2.4495	2.7576	3.3450		1.0177	1.0196	1.3936	2.2827
H12	5.4004	5.9147	6.0297	5.6420	3.9283	3.6510	4.0594	3.3047	3.6549	4.0598	1.0177		1.6581	1.9673	2.3518
H13	4.5710	5.2295	5.2513	4.5281	3.3235	2.8795	3.8879	2.7043	2.5901	3.6795	1.0196	1.6581		2.0221	3.0069
C14	3.8710	4.1671	4.6851	4.1817	2.5183	2.7636	2.7393	1.4865	2.1308	2.0957	1.3936	1.9673	2.0221		1.2252
O15	4.7404	4.8136	5.5619	5.1570	3.4526	3.8628	3.3896	2.3776	3.0982	2.4737	2.2827	2.3518	3.0069	1.2252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.802	C1	C5	H7	109.373
C1	C5	C8	111.545	H2	C1	H3	108.367
H2	C1	H4	108.309	H2	C1	C5	110.588
H3	C1	H4	108.282	H3	C1	C5	110.850
H4	C1	C5	110.361	C5	C8	H9	108.189
C5	C8	H10	109.684	C5	C8	C14	112.549
H6	C5	H7	108.106	H6	C5	C8	109.293
H7	C5	C8	108.648	C8	C14	N11	116.488
C8	C14	O15	122.220	H9	C8	H10	108.406
H9	C8	C14	110.169	H10	C8	C14	107.769
N11	C14	O15	121.175	H12	N11	H13	108.945
H12	N11	C14	108.333	H13	N11	C14	112.923

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: HSEh1PBE/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	-0.519
2	H	0.166
3	H	0.175
4	H	0.163
5	C	-0.309
6	H	0.172
7	H	0.197
8	C	-0.426
9	H	0.165
10	H	0.194
11	N	-0.795
12	H	0.360
13	H	0.354
14	C	0.611
15	O	-0.508

	x	y	z	Total
	0.361	-3.537	0.065	3.556
CHELPG
AIM
ESP

	x	y	z
x	8.997	-0.352	-0.173
y	-0.352	7.851	0.092
z	-0.173	0.092	5.725

<r²>	216.007
(<r²>)^1/2	14.697

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)