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	-173.303020
Energy at 298.15K	-173.313791
Nuclear repulsion energy	135.886628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3710	3369	0.60
2	A'	3260	2960	82.34
3	A'	3240	2942	70.37
4	A'	3174	2882	6.37
5	A'	3086	2802	94.79
6	A'	1788	1623	32.67
7	A'	1607	1459	3.73
8	A'	1593	1446	4.31
9	A'	1529	1388	18.28
10	A'	1493	1356	16.78
11	A'	1296	1177	7.32
12	A'	1261	1145	28.91
13	A'	1070	972	3.61
14	A'	962	874	125.01
15	A'	873	792	0.31
16	A'	507	460	9.90
17	A'	390	355	0.12
18	A'	288	261	0.18
19	A"	3784	3436	0.05
20	A"	3252	2953	0.86
21	A"	3236	2938	27.99
22	A"	3168	2876	56.41
23	A"	1590	1444	0.19
24	A"	1582	1437	0.02
25	A"	1543	1401	16.20
26	A"	1488	1351	0.23
27	A"	1364	1238	0.03
28	A"	1113	1011	1.58
29	A"	1030	935	0.15
30	A"	997	905	0.01
31	A"	430	391	5.71
32	A"	312	283	37.68
33	A"	232	211	6.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.360	0.000
N2	-1.388	-0.089	0.000
H3	0.076	1.458	0.000
C4	0.686	-0.153	1.261
C5	0.686	-0.153	-1.261
H6	-1.872	0.276	-0.804
H7	-1.872	0.276	0.804
H8	0.649	-1.244	1.297
H9	0.649	-1.244	-1.297
H10	1.731	0.163	1.296
H11	1.731	0.163	-1.296
H12	0.193	0.230	2.159
H13	0.193	0.230	-2.159

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4589	1.1012	1.5249	1.5249	2.0386	2.0386	2.1627	2.1627	2.1715	2.1715	2.1715	2.1715
N2	1.4589		2.1300	2.4288	2.4288	1.0064	1.0064	2.6773	2.6773	3.3875	3.3875	2.6954	2.6954
H3	1.1012	2.1300		2.1357	2.1357	2.4157	2.4157	3.0522	3.0522	2.4693	2.4693	2.4865	2.4865
C4	1.5249	2.4288	2.1357		2.5228	3.3154	2.6337	1.0923	2.7820	1.0924	2.7807	1.0937	3.4771
C5	1.5249	2.4288	2.1357	2.5228		2.6337	3.3154	2.7820	1.0923	2.7807	1.0924	3.4771	1.0937
H6	2.0386	1.0064	2.4157	3.3154	2.6337		1.6075	3.6165	2.9846	4.1716	3.6381	3.6117	2.4704
H7	2.0386	1.0064	2.4157	2.6337	3.3154	1.6075		2.9846	3.6165	3.6381	4.1716	2.4704	3.6117
H8	2.1627	2.6773	3.0522	1.0923	2.7820	3.6165	2.9846		2.5949	1.7757	3.1431	1.7678	3.7855
H9	2.1627	2.6773	3.0522	2.7820	1.0923	2.9846	3.6165	2.5949		3.1431	1.7757	3.7855	1.7678
H10	2.1715	3.3875	2.4693	1.0924	2.7807	4.1716	3.6381	1.7757	3.1431		2.5919	1.7649	3.7825
H11	2.1715	3.3875	2.4693	2.7807	1.0924	3.6381	4.1716	3.1431	1.7757	2.5919		3.7825	1.7649
H12	2.1715	2.6954	2.4865	1.0937	3.4771	3.6117	2.4704	1.7678	3.7855	1.7649	3.7825		4.3181
H13	2.1715	2.6954	2.4865	3.4771	1.0937	2.4704	3.6117	3.7855	1.7678	3.7825	1.7649	4.3181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.212	C1	N2	H7	110.212
C1	C4	H8	110.356	C1	C4	H10	111.051
C1	C4	H12	110.977	C1	C5	H9	110.356
C1	C5	H11	111.051	C1	C5	H13	110.977
N2	C1	H3	111.849	N2	C1	C4	108.956
N2	C1	C5	108.956	H3	C1	C4	107.738
H3	C1	C5	107.738	C4	C1	C5	111.624
H6	N2	H7	106.006	H8	C4	H10	108.739
H8	C4	H12	107.938	H9	C5	H11	108.739
H9	C5	H13	107.938	H10	C4	H12	107.671
H11	C5	H13	107.671

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

using model chemistry: HF/cc-pVDZ

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	CHELPG
1	C	-0.090	0.642
2	N	-0.247	-0.976
3	H	-0.000	-0.135
4	C	0.006	-0.221
5	C	0.006	-0.221
6	H	0.084	0.332
7	H	0.084	0.332
8	H	0.036	0.055
9	H	0.036	0.055
10	H	0.024	0.025
11	H	0.024	0.025
12	H	0.020	0.043
13	H	0.020	0.043

	x	y	z
x	6.243	-0.078	0.000
y	-0.078	5.372	0.000
z	0.000	0.000	6.421

<r²>	93.106
(<r²>)^1/2	9.649

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

using model chemistry: HF/cc-pVDZ

States and conformations

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