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	-212.716965
Energy at 298.15K	-212.729488
HF Energy	-212.255483
Nuclear repulsion energy	190.673954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3630	3496	0.04
2	A	3506	3376	0.93
3	A	3131	3016	54.73
4	A	3121	3006	54.80
5	A	3113	2999	58.41
6	A	3110	2995	41.20
7	A	3088	2974	8.09
8	A	3027	2915	34.55
9	A	3014	2903	5.79
10	A	3013	2902	69.30
11	A	2945	2836	84.66
12	A	1714	1651	53.27
13	A	1553	1495	10.24
14	A	1541	1484	7.91
15	A	1540	1483	3.85
16	A	1533	1477	5.69
17	A	1510	1454	1.91
18	A	1453	1400	6.15
19	A	1450	1396	13.72
20	A	1437	1384	6.45
21	A	1410	1358	20.71
22	A	1377	1327	2.38
23	A	1317	1269	1.60
24	A	1270	1223	3.11
25	A	1221	1176	4.10
26	A	1180	1136	4.20
27	A	1070	1030	6.00
28	A	1047	1009	6.12
29	A	1023	985	3.33
30	A	1007	970	4.95
31	A	941	906	7.45
32	A	839	808	13.55
33	A	783	754	13.57
34	A	729	702	165.88
35	A	478	461	13.60
36	A	453	436	6.75
37	A	373	360	0.58
38	A	268	258	18.91
39	A	254	245	14.37
40	A	219	211	0.02
41	A	195	188	32.43
42	A	98	94	4.29

Atom	x (Å)	y (Å)	z (Å)
N1	0.576	1.407	-0.211
H2	-0.218	2.002	0.036
H3	1.462	1.873	0.003
C4	1.809	-0.733	-0.011
H5	1.938	-0.751	-1.108
H6	2.685	-0.228	0.439
H7	1.781	-1.771	0.368
C8	0.490	0.013	0.344
H9	0.375	0.014	1.456
C10	-0.746	-0.717	-0.262
H11	-0.617	-0.747	-1.362
H12	-0.748	-1.760	0.115
C13	-2.108	-0.040	0.094
H14	-2.955	-0.656	-0.261
H15	-2.196	0.952	-0.384
H16	-2.210	0.084	1.189

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0231	1.0238	2.4770	2.7046	2.7459	3.4469	1.5032	2.1816	2.5018	2.7179	3.4474	3.0646	4.0892	2.8141	3.3873
H2	1.0231		1.6860	3.4042	3.6794	3.6826	4.2825	2.1344	2.5140	2.7854	3.1098	3.7996	2.7829	3.8260	2.2776	2.9961
H3	1.0238	1.6860		2.6283	2.8884	2.4690	3.6755	2.1265	2.5980	3.4135	3.6124	4.2534	4.0516	5.0962	3.7918	4.2538
C4	2.4770	3.4042	2.6283		1.1047	1.1070	1.1054	1.5554	2.1833	2.5669	2.7762	2.7578	3.9788	4.7703	4.3603	4.2729
H5	2.7046	3.6794	2.8884	1.1047		1.7956	1.8006	2.1883	3.0992	2.8146	2.5678	3.1190	4.2806	4.9666	4.5294	4.8150
H6	2.7459	3.6826	2.4690	1.1070	1.7956		1.7900	2.2095	2.5357	3.5357	3.7965	3.7729	4.8090	5.6987	5.0881	4.9619
H7	3.4469	4.2825	3.6755	1.1054	1.8006	1.7900		2.2011	2.5195	2.8091	3.1281	2.5409	4.2652	4.9051	4.8776	4.4767
C8	1.5032	2.1344	2.1265	1.5554	2.1883	2.2095	2.2011		1.1177	1.5583	2.1712	2.1740	2.6111	3.5610	2.9375	2.8305
H9	2.1816	2.5140	2.5980	2.1833	3.0992	2.5357	2.5195	1.1177		2.1778	3.0827	2.4911	2.8325	3.8054	3.2973	2.5995
C10	2.5018	2.7854	3.4135	2.5669	2.8146	3.5357	2.8091	1.5583	2.1778		1.1073	1.1091	1.5621	2.2095	2.2141	2.2117
H11	2.7179	3.1098	3.6124	2.7762	2.5678	3.7965	3.1281	2.1712	3.0827	1.1073		1.7950	2.2005	2.5854	2.5175	3.1202
H12	3.4474	3.7996	4.2534	2.7578	3.1190	3.7729	2.5409	2.1740	2.4911	1.1091	1.7950		2.1927	2.4960	3.1146	2.5868
C13	3.0646	2.7829	4.0516	3.9788	4.2806	4.8090	4.2652	2.6111	2.8325	1.5621	2.2005	2.1927		1.1052	1.1049	1.1070
H14	4.0892	3.8260	5.0962	4.7703	4.9666	5.6987	4.9051	3.5610	3.8054	2.2095	2.5854	2.4960	1.1052		1.7824	1.7900
H15	2.8141	2.2776	3.7918	4.3603	4.5294	5.0881	4.8776	2.9375	3.2973	2.2141	2.5175	3.1146	1.1049	1.7824		1.7968
H16	3.3873	2.9961	4.2538	4.2729	4.8150	4.9619	4.4767	2.8305	2.5995	2.2117	3.1202	2.5868	1.1070	1.7900	1.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.148	N1	C8	H9	111.842
N1	C8	C10	109.594	H2	N1	H3	110.912
H2	N1	C8	113.965	H3	N1	C8	113.227
C4	C8	H9	108.413	C4	C8	C10	111.053
H5	C4	H6	108.561	H5	C4	H7	109.120
H5	C4	C8	109.539	H6	C4	H7	108.014
H6	C4	C8	111.058	H7	C4	C8	110.497
C8	C10	H11	107.883	C8	C10	H12	107.994
C8	C10	C13	113.604	H9	C8	C10	107.806
C10	C13	H14	110.697	C10	C13	H15	111.076
C10	C13	H16	110.762	H11	C10	H12	108.166
H11	C10	C13	109.874	H12	C10	C13	109.169
H14	C13	H15	107.508	H14	C13	H16	108.030
H15	C13	H16	108.648

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

using model chemistry: MP2/LANL2DZ

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: MP2/LANL2DZ

States and conformations

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