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	-213.740502
Energy at 298.15K	-213.753213
HF Energy	-213.740502
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3324	2.70
2	A'	3166	3003	47.29
3	A'	3141	2980	80.58
4	A'	3134	2973	1.70
5	A'	3068	2910	4.31
6	A'	3056	2899	26.82
7	A'	1707	1619	32.70
8	A'	1551	1471	7.90
9	A'	1532	1453	2.28
10	A'	1517	1439	0.31
11	A'	1458	1383	6.07
12	A'	1431	1357	15.30
13	A'	1311	1244	17.39
14	A'	1271	1205	38.17
15	A'	1077	1021	12.94
16	A'	978	928	1.24
17	A'	932	884	12.81
18	A'	915	868	139.50
19	A'	762	722	1.01
20	A'	457	433	9.21
21	A'	425	403	0.08
22	A'	345	327	1.28
23	A'	258	244	0.04
24	A"	3595	3410	1.07
25	A"	3162	2999	1.50
26	A"	3136	2975	50.77
27	A"	3132	2970	3.25
28	A"	3062	2905	44.65
29	A"	1540	1461	5.71
30	A"	1518	1439	0.04
31	A"	1509	1431	0.14
32	A"	1436	1362	15.28
33	A"	1380	1309	1.13
34	A"	1150	1091	2.34
35	A"	1028	975	1.19
36	A"	976	926	0.03
37	A"	953	903	0.33
38	A"	461	437	6.54
39	A"	351	333	6.75
40	A"	302	286	38.46
41	A"	284	269	1.09
42	A"	188	178	3.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.015	0.000
N2	-0.545	1.383	0.000
C3	1.527	-0.019	0.000
C4	-0.545	-0.685	1.254
C5	-0.545	-0.685	-1.254
H6	-0.205	1.886	-0.816
H7	-0.205	1.886	0.816
H8	1.911	-1.046	0.000
H9	1.924	0.489	-0.888
H10	1.924	0.489	0.888
H11	-0.184	-0.186	2.161
H12	-0.184	-0.186	-2.161
H13	-1.639	-0.660	1.264
H14	-0.213	-1.728	1.291
H15	-1.639	-0.660	-1.264
H16	-0.213	-1.728	-1.291

	C1	N2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4681	1.5394	1.5315	1.5315	2.0499	2.0499	2.1964	2.1819	2.1819	2.1775	2.1775	2.1681	2.1785	2.1681	2.1785
N2	1.4681		2.5016	2.4183	2.4183	1.0172	1.0172	3.4544	2.7716	2.7716	2.6952	2.6952	2.6401	3.3848	2.6401	3.3848
C3	1.5394	2.5016		2.5116	2.5116	2.7000	2.7000	1.0968	1.0970	1.0970	2.7613	2.7613	3.4688	2.7596	3.4688	2.7596
C4	1.5315	2.4183	2.5116		2.5073	3.3179	2.6298	2.7810	3.4726	2.7582	1.0973	3.4703	1.0944	1.0956	2.7451	2.7699
C5	1.5315	2.4183	2.5116	2.5073		2.6298	3.3179	2.7810	2.7582	3.4726	3.4703	1.0973	2.7451	2.7699	1.0944	1.0956
H6	2.0499	1.0172	2.7000	3.3179	2.6298		1.6321	3.7062	2.5464	3.0629	3.6273	2.4702	3.5872	4.1833	2.9567	3.6451
H7	2.0499	1.0172	2.7000	2.6298	3.3179	1.6321		3.7062	3.0629	2.5464	2.4702	3.6273	2.9567	3.6451	3.5872	4.1833
H8	2.1964	3.4544	1.0968	2.7810	2.7810	3.7062	3.7062		1.7735	1.7735	3.1302	3.1302	3.7880	2.5772	3.7880	2.5772
H9	2.1819	2.7716	1.0970	3.4726	2.7582	2.5464	3.0629	1.7735		1.7752	3.7673	2.5531	4.3180	3.7720	3.7626	3.1058
H10	2.1819	2.7716	1.0970	2.7582	3.4726	3.0629	2.5464	1.7735	1.7752		2.5531	3.7673	3.7626	3.1058	4.3180	3.7720
H11	2.1775	2.6952	2.7613	1.0973	3.4703	3.6273	2.4702	3.1302	3.7673	2.5531		4.3229	1.7748	1.7716	3.7521	3.7812
H12	2.1775	2.6952	2.7613	3.4703	1.0973	2.4702	3.6273	3.1302	2.5531	3.7673	4.3229		3.7521	3.7812	1.7748	1.7716
H13	2.1681	2.6401	3.4688	1.0944	2.7451	3.5872	2.9567	3.7880	4.3180	3.7626	1.7748	3.7521		1.7819	2.5279	3.1146
H14	2.1785	3.3848	2.7596	1.0956	2.7699	4.1833	3.6451	2.5772	3.7720	3.1058	1.7716	3.7812	1.7819		3.1146	2.5813
H15	2.1681	2.6401	3.4688	2.7451	1.0944	2.9567	3.5872	3.7880	3.7626	4.3180	3.7521	1.7748	2.5279	3.1146		1.7819
H16	2.1785	3.3848	2.7596	2.7699	1.0956	3.6451	4.1833	2.5772	3.1058	3.7720	3.7812	1.7716	3.1146	2.5813	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.807	C1	N2	H7	109.807
C1	C3	H8	111.758	C1	C3	H9	110.582
C1	C3	H10	110.582	C1	C4	H11	110.769
C1	C4	H13	110.201	C1	C4	H14	110.946
C1	C5	H12	110.769	C1	C5	H15	110.201
N2	C1	C3	112.544	N2	C1	C4	107.433
N2	C1	C5	107.433	C3	C1	C4	109.744
C3	C1	C5	109.744	C4	C1	C5	109.880
H6	N2	H7	106.690	H8	C3	H9	107.883
H8	C3	H10	107.883	H9	C3	H10	108.015
H11	C4	H13	108.154	H11	C4	H14	107.775
H12	C5	H15	108.154	H13	C4	H14	108.909

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

using model chemistry: wB97X-D/6-31G*

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	0.150
2	N	-0.734
3	C	-0.485
4	C	-0.479
5	C	-0.479
6	H	0.303
7	H	0.303
8	H	0.157
9	H	0.150
10	H	0.150
11	H	0.149
12	H	0.149
13	H	0.177
14	H	0.156
15	H	0.177
16	H	0.156

	x	y	z	Total
	1.314	0.114	0.000	1.319
CHELPG
AIM
ESP

	x	y	z
x	7.143	0.044	0.000
y	0.044	7.539	0.000
z	0.000	0.000	7.627

<r²>	129.599
(<r²>)^1/2	11.384

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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