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	-172.207177
Energy at 298.15K	-172.217109
Nuclear repulsion energy	131.245880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3382	3129	5.37
2	A'	3370	3118	5.29
3	A'	3270	3026	35.05
4	A'	3210	2970	0.93
5	A'	3156	2920	20.77
6	A'	1801	1667	3.20
7	A'	1647	1524	3.52
8	A'	1639	1517	2.61
9	A'	1531	1417	0.90
10	A'	1424	1317	21.90
11	A'	1268	1173	8.83
12	A'	1190	1101	16.66
13	A'	1088	1007	19.50
14	A'	921	852	18.28
15	A'	816	755	0.45
16	A'	449	415	8.75
17	A'	351	325	0.61
18	A'	213	197	0.46
19	A"	3455	3196	32.87
20	A"	3380	3127	0.35
21	A"	3368	3116	2.18
22	A"	3209	2969	4.81
23	A"	1638	1515	0.31
24	A"	1634	1512	0.51
25	A"	1519	1405	2.60
26	A"	1478	1367	6.61
27	A"	1348	1247	1.10
28	A"	1098	1015	3.91
29	A"	1011	936	0.05
30	A"	982	909	0.52
31	A"	372	344	3.74
32	A"	273	253	43.39
33	A"	182	169	2.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.305	0.219	0.000
N2	-0.986	1.087	0.000
H3	1.237	0.846	0.000
C4	0.305	-0.666	1.301
C5	0.305	-0.666	-1.301
H6	-0.821	1.761	-0.827
H7	-0.821	1.761	0.827
H8	-0.605	-1.299	1.332
H9	-0.605	-1.299	-1.332
H10	1.198	-1.322	1.322
H11	1.198	-1.322	-1.322
H12	0.319	-0.026	2.206
H13	0.319	-0.026	-2.206

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5552	1.1236	1.5733	1.5733	2.0807	2.0807	2.2141	2.2141	2.2184	2.2184	2.2199	2.2199
N2	1.5552		2.2355	2.5358	2.5358	1.0794	1.0794	2.7586	2.7586	3.5102	3.5102	2.7942	2.7942
H3	1.1236	2.2355		2.2017	2.2017	2.3993	2.3993	3.1246	3.1246	2.5398	2.5398	2.5437	2.5437
C4	1.5733	2.5358	2.2017		2.6018	3.4184	2.7168	1.1079	2.8562	1.1088	2.8477	1.1091	3.5652
C5	1.5733	2.5358	2.2017	2.6018		2.7168	3.4184	2.8562	1.1079	2.8477	1.1088	3.5652	1.1091
H6	2.0807	1.0794	2.3993	3.4184	2.7168		1.6546	3.7506	3.1080	4.2664	3.7185	3.7005	2.5283
H7	2.0807	1.0794	2.3993	2.7168	3.4184	1.6546		3.1080	3.7506	3.7185	4.2664	2.5283	3.7005
H8	2.2141	2.7586	3.1246	1.1079	2.8562	3.7506	3.1080		2.6637	1.8029	3.2085	1.7992	3.8719
H9	2.2141	2.7586	3.1246	2.8562	1.1079	3.1080	3.7506	2.6637		3.2085	1.8029	3.8719	1.7992
H10	2.2184	3.5102	2.5398	1.1088	2.8477	4.2664	3.7185	1.8029	3.2085		2.6444	1.7989	3.8607
H11	2.2184	3.5102	2.5398	2.8477	1.1088	3.7185	4.2664	3.2085	1.8029	2.6444		3.8607	1.7989
H12	2.2199	2.7942	2.5437	1.1091	3.5652	3.7005	2.5283	1.7992	3.8719	1.7989	3.8607		4.4127
H13	2.2199	2.7942	2.5437	3.5652	1.1091	2.5283	3.7005	3.8719	1.7992	3.8607	1.7989	4.4127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	102.830	C1	N2	H7	102.830
C1	C4	H8	110.129	C1	C4	H10	110.408
C1	C4	H12	110.506	C1	C5	H9	110.129
C1	C5	H11	110.408	C1	C5	H13	110.506
N2	C1	H3	112.125	N2	C1	C4	108.301
N2	C1	C5	108.301	H3	C1	C4	108.298
H3	C1	C5	108.298	C4	C1	C5	111.556
H6	N2	H7	100.065	H8	C4	H10	108.846
H8	C4	H12	108.493	H9	C5	H11	108.846
H9	C5	H13	108.493	H10	C4	H12	108.402
H11	C5	H13	108.402

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

using model chemistry: BLYP/STO-3G

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	0.013
2	N	-0.344
3	H	0.053
4	C	-0.213
5	C	-0.213
6	H	0.135
7	H	0.135
8	H	0.079
9	H	0.079
10	H	0.071
11	H	0.071
12	H	0.068
13	H	0.068

	x	y	z	Total
	1.388	0.762	0.000	1.583
CHELPG
AIM
ESP

	x	y	z
x	2.884	-0.418	0.000
y	-0.418	3.425	0.000
z	0.000	0.000	3.556

<r²>	96.999
(<r²>)^1/2	9.849

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

using model chemistry: BLYP/STO-3G

States and conformations

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