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	-174.199804
Energy at 298.15K	-174.210299
HF Energy	-173.357590
Nuclear repulsion energy	136.626389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3353	0.36
2	A'	3161	3007	36.66
3	A'	3147	2994	33.09
4	A'	3071	2922	5.06
5	A'	3000	2855	54.73
6	A'	1654	1573	33.20
7	A'	1533	1459	8.35
8	A'	1520	1446	5.18
9	A'	1424	1355	18.47
10	A'	1390	1322	18.88
11	A'	1225	1165	7.36
12	A'	1174	1117	10.59
13	A'	1018	969	3.71
14	A'	848	807	26.66
15	A'	835	795	87.78
16	A'	473	450	10.98
17	A'	367	349	0.09
18	A'	271	258	0.33
19	A"	3613	3438	2.38
20	A"	3157	3003	0.01
21	A"	3145	2992	16.18
22	A"	3069	2920	32.40
23	A"	1510	1437	0.00
24	A"	1509	1436	1.14
25	A"	1430	1361	14.90
26	A"	1395	1327	1.51
27	A"	1276	1214	0.09
28	A"	1058	1007	0.84
29	A"	978	930	0.48
30	A"	935	890	0.23
31	A"	408	388	7.04
32	A"	286	272	27.63
33	A"	201	191	6.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.223	0.000
N2	-0.914	1.038	0.000
H3	1.209	0.827	0.000
C4	0.295	-0.634	1.245
C5	0.295	-0.634	-1.245
H6	-0.938	1.637	-0.814
H7	-0.938	1.637	0.814
H8	-0.591	-1.266	1.254
H9	-0.591	-1.266	-1.254
H10	1.181	-1.264	1.276
H11	1.181	-1.264	-1.276
H12	0.285	-0.015	2.141
H13	0.285	-0.015	-2.141

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4577	1.0959	1.5110	1.5110	2.0456	2.0456	2.1385	2.1385	2.1501	2.1501	2.1537	2.1537
N2	1.4577		2.1331	2.4092	2.4092	1.0114	1.0114	2.6425	2.6425	3.3635	3.3635	2.6697	2.6697
H3	1.0959	2.1331		2.1260	2.1260	2.4352	2.4352	3.0320	3.0320	2.4496	2.4496	2.4789	2.4789
C4	1.5110	2.4092	2.1260		2.4890	3.3042	2.6201	1.0880	2.7252	1.0877	2.7447	1.0891	3.4412
C5	1.5110	2.4092	2.1260	2.4890		2.6201	3.3042	2.7252	1.0880	2.7447	1.0877	3.4412	1.0891
H6	2.0456	1.0114	2.4352	3.3042	2.6201		1.6284	3.5813	2.9566	4.1564	3.6224	3.5996	2.4466
H7	2.0456	1.0114	2.4352	2.6201	3.3042	1.6284		2.9566	3.5813	3.6224	4.1564	2.4466	3.5996
H8	2.1385	2.6425	3.0320	1.0880	2.7252	3.5813	2.9566		2.5082	1.7722	3.0886	1.7656	3.7222
H9	2.1385	2.6425	3.0320	2.7252	1.0880	2.9566	3.5813	2.5082		3.0886	1.7722	3.7222	1.7656
H10	2.1501	3.3635	2.4496	1.0877	2.7447	4.1564	3.6224	1.7722	3.0886		2.5512	1.7637	3.7460
H11	2.1501	3.3635	2.4496	2.7447	1.0877	3.6224	4.1564	3.0886	1.7722	2.5512		3.7460	1.7637
H12	2.1537	2.6697	2.4789	1.0891	3.4412	3.5996	2.4466	1.7656	3.7222	1.7637	3.7460		4.2811
H13	2.1537	2.6697	2.4789	3.4412	1.0891	2.4466	3.5996	3.7222	1.7656	3.7460	1.7637	4.2811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.581	C1	N2	H7	110.581
C1	C4	H8	109.666	C1	C4	H10	110.599
C1	C4	H12	110.812	C1	C5	H9	109.666
C1	C5	H11	110.599	C1	C5	H13	110.812
N2	C1	H3	112.538	N2	C1	C4	108.481
N2	C1	C5	108.481	H3	C1	C4	108.230
H3	C1	C5	108.230	C4	C1	C5	110.902
H6	N2	H7	107.223	H8	C4	H10	109.086
H8	C4	H12	108.388	H9	C5	H11	109.086
H9	C5	H13	108.388	H10	C4	H12	108.235
H11	C5	H13	108.235

All results from a given calculation for CH₃CH(NH₂)CH₃ (2-Propanamine)

using model chemistry: MP2=FULL/aug-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 CH3CH(NH2)CH3 (2-Propanamine)

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH(NH₂)CH₃ (2-Propanamine)