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	-287.285072
Energy at 298.15K	-287.292902
Nuclear repulsion energy	273.084300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3083	13.28
2	A'	3229	3071	21.57
3	A'	3214	3056	4.83
4	A'	3191	3035	25.30
5	A'	3170	3015	15.12
6	A'	3078	2928	14.68
7	A'	1677	1595	53.64
8	A'	1658	1577	18.77
9	A'	1537	1462	26.04
10	A'	1520	1446	27.35
11	A'	1480	1408	14.97
12	A'	1433	1363	2.58
13	A'	1346	1280	0.64
14	A'	1342	1276	4.22
15	A'	1280	1217	5.52
16	A'	1187	1129	3.33
17	A'	1139	1084	2.12
18	A'	1090	1037	4.30
19	A'	1026	976	4.57
20	A'	1005	956	2.22
21	A'	832	791	0.63
22	A'	640	609	1.84
23	A'	555	528	1.99
24	A'	354	337	2.71
25	A"	3150	2996	9.65
26	A"	1502	1429	6.54
27	A"	1073	1020	8.17
28	A"	1011	961	0.06
29	A"	980	932	0.07
30	A"	905	861	0.00
31	A"	771	733	33.42
32	A"	753	716	7.58
33	A"	482	459	3.50
34	A"	416	396	3.23
35	A"	201	191	2.83
36	A"	46	43	0.78

Atom	x (Å)	y (Å)	z (Å)
N1	1.186	0.255	0.000
C2	0.000	0.874	0.000
C3	-1.207	0.167	0.000
C4	-1.176	-1.224	0.000
C5	0.057	-1.868	0.000
C6	1.204	-1.076	0.000
C7	0.033	2.378	0.000
H8	-2.153	0.702	0.000
H9	-2.102	-1.794	0.000
H10	0.132	-2.951	0.000
H11	2.190	-1.541	0.000
H12	-0.974	2.806	0.000
H13	0.571	2.743	0.881
H14	0.571	2.743	-0.881

	N1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
N1		1.3380	2.3941	2.7865	2.4041	1.3308	2.4160	3.3683	3.8740	3.3746	2.0573	3.3428	2.7102	2.7102
C2	1.3380		1.3986	2.4054	2.7428	2.2922	1.5037	2.1595	3.3972	3.8279	3.2605	2.1635	2.1431	2.1431
C3	2.3941	1.3986		1.3914	2.3952	2.7126	2.5343	1.0868	2.1564	3.3937	3.8023	2.6495	3.2511	3.2511
C4	2.7865	2.4054	1.3914		1.3908	2.3849	3.7991	2.1595	1.0875	2.1669	3.3815	4.0354	4.4229	4.4229
C5	2.4041	2.7428	2.3952	1.3908		1.3942	4.2456	3.3891	2.1597	1.0861	2.1588	4.7864	4.7221	4.7221
C6	1.3308	2.2922	2.7126	2.3849	1.3942		3.6470	3.7988	3.3833	2.1600	1.0903	4.4516	3.9700	3.9700
C7	2.4160	1.5037	2.5343	3.7991	4.2456	3.6470		2.7537	4.6866	5.3299	4.4732	1.0939	1.0950	1.0950
H8	3.3683	2.1595	1.0868	2.1595	3.3891	3.7988	2.7537		2.4974	4.3091	4.8881	2.4119	3.5153	3.5153
H9	3.8740	3.3972	2.1564	1.0875	2.1597	3.3833	4.6866	2.4974		2.5157	4.2999	4.7373	5.3392	5.3392
H10	3.3746	3.8279	3.3937	2.1669	1.0861	2.1600	5.3299	4.3091	2.5157		2.4954	5.8629	5.7785	5.7785
H11	2.0573	3.2605	3.8023	3.3815	2.1588	1.0903	4.4732	4.8881	4.2999	2.4954		5.3767	4.6634	4.6634
H12	3.3428	2.1635	2.6495	4.0354	4.7864	4.4516	1.0939	2.4119	4.7373	5.8629	5.3767		1.7793	1.7793
H13	2.7102	2.1431	3.2511	4.4229	4.7221	3.9700	1.0950	3.5153	5.3392	5.7785	4.6634	1.7793		1.7621
H14	2.7102	2.1431	3.2511	4.4229	4.7221	3.9700	1.0950	3.5153	5.3392	5.7785	4.6634	1.7793	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	122.034	N1	C2	C7	116.345
N1	C6	C5	123.811	N1	C6	H11	116.013
C2	N1	C6	118.385	C2	C3	C4	119.114
C2	C3	H8	120.133	C2	C7	H12	111.824
C2	C7	H13	110.119	C2	C7	H14	110.119
C3	C2	C7	121.621	C3	C4	C5	118.838
C3	C4	H9	120.394	C4	C3	H8	120.752
C4	C5	C6	117.818	C4	C5	H10	121.568
C5	C4	H9	120.767	C5	C6	H11	120.176
C6	C5	H10	120.615	H12	C7	H13	108.753
H12	C7	H14	108.753	H13	C7	H14	107.143

All results from a given calculation for C₆H₇N (2-Methylpyridine)

using model chemistry: HSEh1PBE/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	N	-0.466
2	C	0.286
3	C	-0.203
4	C	-0.132
5	C	-0.189
6	C	0.019
7	C	-0.570
8	H	0.167
9	H	0.176
10	H	0.172
11	H	0.171
12	H	0.172
13	H	0.199
14	H	0.199

	x	y	z	Total
	-1.682	-0.678	0.000	1.814
CHELPG
AIM
ESP

	x	y	z
x	10.587	-0.193	0.000
y	-0.193	12.718	0.000
z	0.000	0.000	4.525

<r²>	190.849
(<r²>)^1/2	13.815

All results from a given calculation for C6H7N (2-Methylpyridine)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₇N (2-Methylpyridine)