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	-213.893867
Energy at 298.15K	-213.906424
HF Energy	-213.893867
Nuclear repulsion energy	193.945715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3537	3425	0.31
2	A	3461	3352	2.61
3	A	3095	2997	43.01
4	A	3084	2987	47.22
5	A	3080	2982	50.60
6	A	3078	2980	30.38
7	A	3047	2951	8.62
8	A	3017	2922	30.96
9	A	3015	2920	44.12
10	A	3012	2916	16.63
11	A	2904	2812	72.35
12	A	1656	1603	33.64
13	A	1519	1471	6.77
14	A	1509	1461	3.63
15	A	1507	1459	3.48
16	A	1500	1452	3.55
17	A	1483	1436	0.79
18	A	1414	1369	8.87
19	A	1410	1365	1.22
20	A	1407	1362	3.61
21	A	1376	1332	14.31
22	A	1334	1292	4.31
23	A	1299	1258	1.67
24	A	1257	1217	0.78
25	A	1191	1154	1.65
26	A	1155	1119	9.08
27	A	1054	1021	1.93
28	A	1019	987	3.24
29	A	1011	979	4.17
30	A	976	945	1.94
31	A	937	907	12.79
32	A	861	834	100.52
33	A	805	780	2.36
34	A	759	735	2.42
35	A	463	448	6.15
36	A	439	426	5.67
37	A	356	345	2.46
38	A	275	266	29.88
39	A	241	233	0.02
40	A	221	214	8.92
41	A	214	207	5.15
42	A	100	97	1.37

Atom	x (Å)	y (Å)	z (Å)
N1	0.566	1.379	-0.233
H2	-0.221	1.942	0.071
H3	1.404	1.846	0.097
C4	1.776	-0.719	-0.009
H5	1.912	-0.762	-1.092
H6	2.645	-0.214	0.424
H7	1.752	-1.738	0.383
C8	0.486	0.024	0.331
H9	0.376	0.033	1.428
C10	-0.731	-0.702	-0.249
H11	-0.613	-0.753	-1.336
H12	-0.728	-1.729	0.128
C13	-2.070	-0.044	0.092
H14	-2.903	-0.642	-0.283
H15	-2.156	0.949	-0.358
H16	-2.196	0.060	1.174

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0143	1.0148	2.4320	2.6706	2.6998	3.3913	1.4691	2.1464	2.4515	2.6736	3.3858	3.0128	4.0151	2.7590	3.3682
H2	1.0143		1.6278	3.3281	3.6351	3.6035	4.1874	2.0606	2.4177	2.7117	3.0654	3.7071	2.7138	3.7418	2.2179	2.9429
H3	1.0148	1.6278		2.5942	2.9109	2.4270	3.6126	2.0534	2.4733	3.3421	3.5880	4.1630	3.9548	4.9888	3.7000	4.1604
C4	2.4320	3.3281	2.5942		1.0925	1.0940	1.0922	1.5268	2.1423	2.5185	2.7325	2.7031	3.9060	4.6877	4.2856	4.2167
H5	2.6706	3.6351	2.9109	1.0925		1.7700	1.7762	2.1621	3.0564	2.7750	2.5365	3.0646	4.2160	4.8843	4.4741	4.7629
H6	2.6998	3.6035	2.4270	1.0940	1.7700		1.7670	2.1737	2.4933	3.4765	3.7410	3.7090	4.7295	5.6090	5.0014	4.9061
H7	3.3913	4.1874	3.6126	1.0922	1.7762	1.7670		2.1704	2.4740	2.7638	3.0848	2.4925	4.1907	4.8283	4.8002	4.4094
C8	1.4691	2.0606	2.0534	1.5268	2.1621	2.1737	2.1704		1.1033	1.5312	2.1419	2.1425	2.5682	3.5083	2.8830	2.8117
H9	2.1464	2.4177	2.4733	2.1423	3.0564	2.4933	2.4740	1.1033		2.1399	3.0389	2.4528	2.7886	3.7601	3.2317	2.5849
C10	2.4515	2.7117	3.3421	2.5185	2.7750	3.4765	2.7638	1.5312	2.1399		1.0943	1.0947	1.5303	2.1732	2.1832	2.1795
H11	2.6736	3.0654	3.5880	2.7325	2.5365	3.7410	3.0848	2.1419	3.0389	1.0943		1.7630	2.1600	2.5234	2.4969	3.0766
H12	3.3858	3.7071	4.1630	2.7031	3.0646	3.7090	2.4925	2.1425	2.4528	1.0947	1.7630		2.1553	2.4665	3.0739	2.5403
C13	3.0128	2.7138	3.9548	3.9060	4.2160	4.7295	4.1907	2.5682	2.7886	1.5303	2.1600	2.1553		1.0922	1.0928	1.0941
H14	4.0151	3.7418	4.9888	4.6877	4.8843	5.6090	4.8283	3.5083	3.7601	2.1732	2.5234	2.4665	1.0922		1.7589	1.7650
H15	2.7590	2.2179	3.7000	4.2856	4.4741	5.0014	4.8002	2.8830	3.2317	2.1832	2.4969	3.0739	1.0928	1.7589		1.7711
H16	3.3682	2.9429	4.1604	4.2167	4.7629	4.9061	4.4094	2.8117	2.5849	2.1795	3.0766	2.5403	1.0941	1.7650	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.529	N1	C8	H9	112.331
N1	C8	C10	109.573	H2	N1	H3	106.680
H2	N1	C8	110.813	H3	N1	C8	110.175
C4	C8	H9	108.000	C4	C8	C10	110.890
H5	C4	H6	108.098	H5	C4	H7	108.789
H5	C4	C8	110.168	H6	C4	H7	107.849
H6	C4	C8	110.998	H7	C4	C8	110.848
C8	C10	H11	108.178	C8	C10	H12	108.204
C8	C10	C13	114.041	H9	C8	C10	107.524
C10	C13	H14	110.813	C10	C13	H15	111.584
C10	C13	H16	111.207	H11	C10	H12	107.295
H11	C10	C13	109.642	H12	C10	C13	109.258
H14	C13	H15	107.218	H14	C13	H16	107.670
H15	C13	H16	108.168

All results from a given calculation for CH₃C(NH₂)HCH₂CH₃ (2-Butanamine)

using model chemistry: TPSSh/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

All results from a given calculation for CH3C(NH2)HCH2CH3 (2-Butanamine)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CH₃C(NH₂)HCH₂CH₃ (2-Butanamine)