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	-174.467833
Energy at 298.15K	-174.478419
HF Energy	-174.467833
Nuclear repulsion energy	136.075941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3371	0.27
2	A'	3141	3002	39.25
3	A'	3128	2989	32.78
4	A'	3058	2922	4.77
5	A'	2990	2858	52.54
6	A'	1651	1578	35.31
7	A'	1518	1451	8.17
8	A'	1501	1434	4.57
9	A'	1421	1358	16.21
10	A'	1382	1321	19.99
11	A'	1216	1162	8.78
12	A'	1171	1119	13.28
13	A'	1009	964	3.57
14	A'	840	803	2.07
15	A'	827	791	116.10
16	A'	482	461	11.04
17	A'	371	354	0.13
18	A'	300	287	0.27
19	A"	3610	3450	2.63
20	A"	3136	2997	0.00
21	A"	3126	2988	16.41
22	A"	3055	2920	30.96
23	A"	1496	1429	0.00
24	A"	1492	1426	0.79
25	A"	1428	1364	16.41
26	A"	1392	1330	0.55
27	A"	1270	1214	0.36
28	A"	1050	1003	0.87
29	A"	974	931	0.39
30	A"	944	903	0.34
31	A"	411	393	6.06
32	A"	291	278	18.98
33	A"	234	223	16.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.221	0.000
N2	-0.911	1.051	0.000
H3	1.212	0.824	0.000
C4	0.294	-0.640	1.253
C5	0.294	-0.640	-1.253
H6	-0.939	1.650	-0.816
H7	-0.939	1.650	0.816
H8	-0.595	-1.271	1.266
H9	-0.595	-1.271	-1.266
H10	1.180	-1.274	1.286
H11	1.180	-1.274	-1.286
H12	0.287	-0.021	2.152
H13	0.287	-0.021	-2.152

	C1	N2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4637	1.0981	1.5196	1.5196	2.0567	2.0567	2.1488	2.1488	2.1616	2.1616	2.1651	2.1651
N2	1.4637		2.1353	2.4250	2.4250	1.0128	1.0128	2.6636	2.6636	3.3812	3.3812	2.6858	2.6858
H3	1.0981	2.1353		2.1336	2.1336	2.4446	2.4446	3.0420	3.0420	2.4608	2.4608	2.4895	2.4895
C4	1.5196	2.4250	2.1336		2.5054	3.3232	2.6369	1.0905	2.7443	1.0900	2.7624	1.0913	3.4601
C5	1.5196	2.4250	2.1336	2.5054		2.6369	3.3232	2.7443	1.0905	2.7624	1.0900	3.4601	1.0913
H6	2.0567	1.0128	2.4446	3.3232	2.6369		1.6326	3.6036	2.9755	4.1785	3.6416	3.6197	2.4652
H7	2.0567	1.0128	2.4446	2.6369	3.3232	1.6326		2.9755	3.6036	3.6416	4.1785	2.4652	3.6197
H8	2.1488	2.6636	3.0420	1.0905	2.7443	3.6036	2.9755		2.5313	1.7745	3.1077	1.7680	3.7441
H9	2.1488	2.6636	3.0420	2.7443	1.0905	2.9755	3.6036	2.5313		3.1077	1.7745	3.7441	1.7680
H10	2.1616	3.3812	2.4608	1.0900	2.7624	4.1785	3.6416	1.7745	3.1077		2.5715	1.7659	3.7662
H11	2.1616	3.3812	2.4608	2.7624	1.0900	3.6416	4.1785	3.1077	1.7745	2.5715		3.7662	1.7659
H12	2.1651	2.6858	2.4895	1.0913	3.4601	3.6197	2.4652	1.7680	3.7441	1.7659	3.7662		4.3031
H13	2.1651	2.6858	2.4895	3.4601	1.0913	2.4652	3.6197	3.7441	1.7680	3.7662	1.7659	4.3031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.988	C1	N2	H7	110.988
C1	C4	H8	109.731	C1	C4	H10	110.774
C1	C4	H12	110.975	C1	C5	H9	109.731
C1	C5	H11	110.774	C1	C5	H13	110.975
N2	C1	H3	112.129	N2	C1	C4	108.735
N2	C1	C5	108.735	H3	C1	C4	108.107
H3	C1	C5	108.107	C4	C1	C5	111.047
H6	N2	H7	107.409	H8	C4	H10	108.935
H8	C4	H12	108.253	H9	C5	H11	108.935
H9	C5	H13	108.253	H10	C4	H12	108.104
H11	C5	H13	108.104

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

using model chemistry: M06-2X/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

Number	Element	Mulliken
1	C	0.750
2	N	-0.712
3	H	0.341
4	C	-1.005
5	C	-1.005
6	H	0.104
7	H	0.104
8	H	0.280
9	H	0.280
10	H	0.207
11	H	0.207
12	H	0.224
13	H	0.224

	x	y	z	Total
	1.009	0.774	0.000	1.272
CHELPG
AIM
ESP

	x	y	z
x	7.016	-0.408	0.000
y	-0.408	7.290	0.000
z	0.000	0.000	7.629

<r²>	92.915
(<r²>)^1/2	9.639

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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