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	-213.899150
Energy at 298.15K	-213.911773
HF Energy	-213.899150
Nuclear repulsion energy	199.673081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3346	1.82
2	A'	3109	2993	50.22
3	A'	3088	2972	77.43
4	A'	3076	2961	5.72
5	A'	3029	2916	3.37
6	A'	3013	2901	27.19
7	A'	1653	1591	29.22
8	A'	1515	1458	8.48
9	A'	1498	1442	3.58
10	A'	1483	1428	0.12
11	A'	1426	1373	4.91
12	A'	1396	1344	12.38
13	A'	1269	1222	18.16
14	A'	1236	1190	29.20
15	A'	1054	1014	6.60
16	A'	945	910	2.12
17	A'	908	874	0.01
18	A'	857	825	141.40
19	A'	742	714	1.46
20	A'	449	432	8.06
21	A'	416	401	0.12
22	A'	334	322	1.22
23	A'	259	249	0.01
24	A"	3554	3421	0.06
25	A"	3103	2987	0.59
26	A"	3084	2969	39.86
27	A"	3078	2963	10.23
28	A"	3022	2909	46.12
29	A"	1506	1449	5.59
30	A"	1488	1432	0.00
31	A"	1478	1423	0.00
32	A"	1402	1350	12.60
33	A"	1347	1297	3.02
34	A"	1125	1083	1.31
35	A"	1010	972	1.07
36	A"	960	924	0.01
37	A"	928	893	0.09
38	A"	450	433	5.59
39	A"	344	331	4.80
40	A"	281	270	12.81
41	A"	264	254	16.61
42	A"	205	198	3.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.014	0.000
N2	-0.544	1.388	0.000
C3	1.528	-0.019	0.000
C4	-0.544	-0.687	1.255
C5	-0.544	-0.687	-1.255
H6	-0.224	1.899	-0.815
H7	-0.224	1.899	0.815
H8	1.912	-1.042	0.000
H9	1.924	0.487	-0.883
H10	1.924	0.487	0.883
H11	-0.194	-0.183	2.159
H12	-0.194	-0.183	-2.159
H13	-1.634	-0.675	1.263
H14	-0.205	-1.723	1.300
H15	-1.634	-0.675	-1.263
H16	-0.205	-1.723	-1.300

	C1	N2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4736	1.5401	1.5330	1.5330	2.0644	2.0644	2.1941	2.1796	2.1796	2.1759	2.1759	2.1680	2.1779	2.1680	2.1779
N2	1.4736		2.5046	2.4251	2.4251	1.0138	1.0138	3.4546	2.7716	2.7716	2.6933	2.6933	2.6528	3.3884	2.6528	3.3884
C3	1.5401	2.5046		2.5130	2.5130	2.7222	2.7222	1.0923	1.0922	1.0922	2.7665	2.7665	3.4672	2.7561	3.4672	2.7561
C4	1.5330	2.4251	2.5130		2.5103	3.3278	2.6425	2.7807	3.4702	2.7583	1.0927	3.4691	1.0898	1.0908	2.7438	2.7777
C5	1.5330	2.4251	2.5130	2.5103		2.6425	3.3278	2.7807	2.7583	3.4702	3.4691	1.0927	2.7438	2.7777	1.0898	1.0908
H6	2.0644	1.0138	2.7222	3.3278	2.6425		1.6298	3.7243	2.5707	3.0801	3.6306	2.4785	3.5957	4.1939	2.9686	3.6540
H7	2.0644	1.0138	2.7222	2.6425	3.3278	1.6298		3.7243	3.0801	2.5707	2.4785	3.6306	2.9686	3.6540	3.5957	4.1939
H8	2.1941	3.4546	1.0923	2.7807	2.7807	3.7243	3.7243		1.7658	1.7658	3.1356	3.1356	3.7816	2.5757	3.7816	2.5757
H9	2.1796	2.7716	1.0922	3.4702	2.7583	2.5707	3.0801	1.7658		1.7661	3.7669	2.5617	4.3143	3.7660	3.7619	3.0970
H10	2.1796	2.7716	1.0922	2.7583	3.4702	3.0801	2.5707	1.7658	1.7661		2.5617	3.7669	3.7619	3.0970	4.3143	3.7660
H11	2.1759	2.6933	2.7665	1.0927	3.4691	3.6306	2.4785	3.1356	3.7669	2.5617		4.3185	1.7660	1.7633	3.7453	3.7863
H12	2.1759	2.6933	2.7665	3.4691	1.0927	2.4785	3.6306	3.1356	2.5617	3.7669	4.3185		3.7453	3.7863	1.7660	1.7633
H13	2.1680	2.6528	3.4672	1.0898	2.7438	3.5957	2.9686	3.7816	4.3143	3.7619	1.7660	3.7453		1.7723	2.5259	3.1157
H14	2.1779	3.3884	2.7561	1.0908	2.7777	4.1939	3.6540	2.5757	3.7660	3.0970	1.7633	3.7863	1.7723		3.1157	2.5996
H15	2.1680	2.6528	3.4672	2.7438	1.0898	2.9686	3.5957	3.7816	3.7619	4.3143	3.7453	1.7660	2.5259	3.1157		1.7723
H16	2.1779	3.3884	2.7561	2.7777	1.0908	3.6540	4.1939	2.5757	3.0970	3.7660	3.7863	1.7633	3.1157	2.5996	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.834	C1	N2	H7	110.834
C1	C3	H8	111.792	C1	C3	H9	110.639
C1	C3	H10	110.639	C1	C4	H11	110.811
C1	C4	H13	110.361	C1	C4	H14	111.087
C1	C5	H12	110.811	C1	C5	H15	110.361
N2	C1	C3	112.406	N2	C1	C4	107.511
N2	C1	C5	107.511	C3	C1	C4	109.718
C3	C1	C5	109.718	C4	C1	C5	109.921
H6	N2	H7	106.993	H8	C3	H9	107.863
H8	C3	H10	107.863	H9	C3	H10	107.899
H11	C4	H13	108.031	H11	C4	H14	107.717
H12	C5	H15	108.031	H13	C4	H14	108.730

All results from a given calculation for C(CH₃)₃NH₂ (2-Propanamine, 2-methyl-)

using model chemistry: B3LYP/Def2TZVPP

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	0.305
2	N	-0.364
3	C	-0.275
4	C	-0.280
5	C	-0.280
6	H	0.111
7	H	0.111
8	H	0.066
9	H	0.071
10	H	0.071
11	H	0.069
12	H	0.069
13	H	0.092
14	H	0.071
15	H	0.092
16	H	0.071

	x	y	z	Total
	1.150	0.053	0.000	1.151
CHELPG
AIM
ESP

	x	y	z
x	8.860	0.086	0.000
y	0.086	8.876	0.000
z	0.000	0.000	9.035

<r²>	130.436
(<r²>)^1/2	11.421

All results from a given calculation for C(CH3)3NH2 (2-Propanamine, 2-methyl-)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C(CH₃)₃NH₂ (2-Propanamine, 2-methyl-)