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	-213.751538
Energy at 298.15K	-213.764060
HF Energy	-213.751538
Nuclear repulsion energy	199.194894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3359	5.57
2	A'	3059	3019	58.69
3	A'	3037	2998	83.96
4	A'	3024	2985	10.97
5	A'	2972	2934	4.74
6	A'	2954	2916	35.89
7	A'	1622	1601	27.96
8	A'	1486	1467	8.02
9	A'	1468	1449	3.87
10	A'	1453	1434	0.12
11	A'	1393	1375	3.85
12	A'	1361	1343	10.17
13	A'	1236	1220	18.17
14	A'	1203	1187	27.07
15	A'	1031	1018	6.55
16	A'	925	913	5.54
17	A'	887	876	0.76
18	A'	846	835	119.86
19	A'	726	716	1.89
20	A'	441	436	7.97
21	A'	410	405	0.09
22	A'	330	325	1.24
23	A'	251	248	0.01
24	A"	3486	3441	0.49
25	A"	3053	3013	0.60
26	A"	3034	2994	45.86
27	A"	3028	2988	10.76
28	A"	2965	2927	55.22
29	A"	1477	1458	5.85
30	A"	1457	1438	0.00
31	A"	1448	1429	0.00
32	A"	1367	1349	10.26
33	A"	1318	1301	3.04
34	A"	1102	1088	1.50
35	A"	988	975	1.31
36	A"	938	926	0.00
37	A"	908	896	0.05
38	A"	444	438	5.78
39	A"	339	334	4.93
40	A"	278	274	16.27
41	A"	264	260	11.80
42	A"	195	193	3.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	0.011	0.000
N2	-0.547	1.392	0.000
C3	1.529	-0.021	0.000
C4	-0.547	-0.687	1.258
C5	-0.547	-0.687	-1.258
H6	-0.196	1.895	-0.814
H7	-0.196	1.895	0.814
H8	1.911	-1.049	0.000
H9	1.925	0.488	-0.887
H10	1.925	0.488	0.887
H11	-0.191	-0.181	2.164
H12	-0.191	-0.181	-2.164
H13	-1.640	-0.673	1.267
H14	-0.207	-1.727	1.300
H15	-1.640	-0.673	-1.267
H16	-0.207	-1.727	-1.300

	C1	N2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4808	1.5424	1.5348	1.5348	2.0601	2.0601	2.1968	2.1834	2.1834	2.1795	2.1795	2.1730	2.1792	2.1730	2.1792
N2	1.4808		2.5115	2.4305	2.4305	1.0188	1.0188	3.4643	2.7774	2.7774	2.6990	2.6990	2.6582	3.3965	2.6582	3.3965
C3	1.5424	2.5115		2.5173	2.5173	2.7036	2.7036	1.0965	1.0962	1.0962	2.7690	2.7690	3.4751	2.7596	3.4751	2.7596
C4	1.5348	2.4305	2.5173		2.5161	3.3291	2.6432	2.7850	3.4770	2.7614	1.0967	3.4772	1.0937	1.0947	2.7516	2.7822
C5	1.5348	2.4305	2.5173	2.5161		2.6432	3.3291	2.7850	2.7614	3.4770	3.4772	1.0967	2.7516	2.7822	1.0937	1.0947
H6	2.0601	1.0188	2.7036	3.3291	2.6432		1.6281	3.7106	2.5464	3.0615	3.6300	2.4761	3.6066	4.1936	2.9804	3.6541
H7	2.0601	1.0188	2.7036	2.6432	3.3291	1.6281		3.7106	3.0615	2.5464	2.4761	3.6300	2.9804	3.6541	3.6066	4.1936
H8	2.1968	3.4643	1.0965	2.7850	2.7850	3.7106	3.7106		1.7739	1.7739	3.1392	3.1392	3.7896	2.5763	3.7896	2.5763
H9	2.1834	2.7774	1.0962	3.4770	2.7614	2.5464	3.0615	1.7739		1.7742	3.7724	2.5600	4.3238	3.7724	3.7682	3.1012
H10	2.1834	2.7774	1.0962	2.7614	3.4770	3.0615	2.5464	1.7739	1.7742		2.5600	3.7724	3.7682	3.1012	4.3238	3.7724
H11	2.1795	2.6990	2.7690	1.0967	3.4772	3.6300	2.4761	3.1392	3.7724	2.5600		4.3274	1.7737	1.7707	3.7564	3.7930
H12	2.1795	2.6990	2.7690	3.4772	1.0967	2.4761	3.6300	3.1392	2.5600	3.7724	4.3274		3.7564	3.7930	1.7737	1.7707
H13	2.1730	2.6582	3.4751	1.0937	2.7516	3.6066	2.9804	3.7896	4.3238	3.7682	1.7737	3.7564		1.7796	2.5337	3.1233
H14	2.1792	3.3965	2.7596	1.0947	2.7822	4.1936	3.6541	2.5763	3.7724	3.1012	1.7707	3.7930	1.7796		3.1233	2.6001
H15	2.1730	2.6582	3.4751	2.7516	1.0937	2.9804	3.6066	3.7896	3.7682	4.3238	3.7564	1.7737	2.5337	3.1233		1.7796
H16	2.1792	3.3965	2.7596	2.7822	1.0947	3.6541	4.1936	2.5763	3.1012	3.7724	3.7930	1.7707	3.1233	2.6001	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.622	C1	N2	H7	109.622
C1	C3	H8	111.587	C1	C3	H9	110.546
C1	C3	H10	110.546	C1	C4	H11	110.742
C1	C4	H13	110.396	C1	C4	H14	110.833
C1	C5	H12	110.742	C1	C5	H15	110.396
N2	C1	C3	112.329	N2	C1	C4	107.395
N2	C1	C5	107.395	C3	C1	C4	109.779
C3	C1	C5	109.779	C4	C1	C5	110.107
H6	N2	H7	106.080	H8	C3	H9	107.995
H8	C3	H10	107.995	H9	C3	H10	108.047
H11	C4	H13	108.151	H11	C4	H14	107.806
H12	C5	H15	108.151	H13	C4	H14	108.822

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.142
2	N	-0.745
3	C	-0.219
4	C	-0.170
5	C	-0.170
6	H	0.179
7	H	0.179
8	H	0.121
9	H	0.122
10	H	0.122
11	H	0.115
12	H	0.115
13	H	0.124
14	H	0.122
15	H	0.124
16	H	0.122

	x	y	z	Total
	1.184	-0.042	0.000	1.185
CHELPG
AIM
ESP

	x	y	z
x	9.735	0.056	0.000
y	0.056	9.425	0.000
z	0.000	0.000	9.568

<r²>	130.929
(<r²>)^1/2	11.442

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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