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	-250.356757
Energy at 298.15K	-250.367906
Nuclear repulsion energy	238.179866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3429	3390	0.28
2	A	3103	3068	40.10
3	A	3079	3044	11.31
4	A	3024	2990	37.30
5	A	2993	2959	23.98
6	A	2980	2946	56.42
7	A	2965	2931	18.80
8	A	2935	2902	39.11
9	A	2922	2888	44.82
10	A	1665	1646	4.65
11	A	1441	1425	6.81
12	A	1439	1423	2.17
13	A	1424	1407	14.69
14	A	1421	1405	1.13
15	A	1369	1354	0.37
16	A	1341	1325	5.63
17	A	1320	1305	4.46
18	A	1301	1287	0.65
19	A	1283	1268	0.11
20	A	1215	1201	3.70
21	A	1178	1164	10.81
22	A	1155	1142	6.21
23	A	1096	1083	18.61
24	A	1066	1054	2.11
25	A	1022	1010	5.13
26	A	977	966	3.01
27	A	951	940	0.08
28	A	945	934	4.31
29	A	896	886	5.26
30	A	874	864	9.09
31	A	835	826	10.08
32	A	772	763	92.05
33	A	731	723	48.00
34	A	623	616	31.60
35	A	511	505	1.37
36	A	472	466	0.43
37	A	386	382	1.12
38	A	285	282	8.88
39	A	159	157	2.33

Atom	x (Å)	y (Å)	z (Å)
H1	-1.427	2.108	0.144
C2	-0.787	1.221	0.059
H3	0.996	2.357	-0.097
C4	0.550	1.356	-0.055
H5	2.356	0.336	0.539
H6	1.888	0.054	-1.139
C7	1.478	0.165	-0.113
H8	0.625	-1.128	1.412
H9	1.338	-2.019	0.052
C10	0.746	-1.124	0.312
H11	-2.336	-0.138	-0.589
H12	-1.880	-0.316	1.104
C13	-1.464	-0.133	0.090
H14	-0.512	-1.303	-1.292
N15	-0.597	-1.265	-0.270

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0976	2.4482	2.1248	4.1959	4.1058	3.5046	4.0361	4.9682	3.8985	2.5316	2.6458	2.2417	3.8125	3.4985
C2	1.0976		2.1203	1.3485	3.2999	3.1547	2.5048	3.0561	3.8738	2.8128	2.1600	2.1554	1.5135	2.8755	2.5146
H3	2.4482	2.1203		1.0969	2.5168	2.6803	2.2443	3.8155	4.3910	3.5139	4.1917	4.1056	3.5051	4.1347	3.9605
C4	2.1248	1.3485	1.0969		2.1571	2.1586	1.5109	2.8855	3.4665	2.5146	3.2931	3.1685	2.5083	3.1185	2.8687
H5	4.1959	3.2999	2.5168	2.1571		1.7644	1.1073	2.4294	2.6114	2.1857	4.8489	4.3224	3.8746	3.7768	3.4551
H6	4.1058	3.1547	2.6803	2.1586	1.7644		1.1097	3.0817	2.4520	2.1902	4.2639	4.4000	3.5749	2.7612	2.9441
C7	3.5046	2.5048	2.2443	1.5109	1.1073	1.1097		2.1738	2.1938	1.5422	3.8553	3.6034	2.9637	2.7390	2.5245
H8	4.0361	3.0561	3.8155	2.8855	2.4294	3.0817	2.1738		1.7756	1.1065	3.7087	2.6510	2.6650	2.9386	2.0838
H9	4.9682	3.8738	4.3910	3.4665	2.6114	2.4520	2.1938	1.7756		1.1037	4.1768	3.7894	3.3776	2.3956	2.1010
C10	3.8985	2.8128	3.5139	2.5146	2.1857	2.1902	1.5422	1.1065	1.1037		3.3592	2.8588	2.4322	2.0463	1.4703
H11	2.5316	2.1600	4.1917	3.2931	4.8489	4.2639	3.8553	3.7087	4.1768	3.3592		1.7628	1.1056	2.2754	2.0970
H12	2.6458	2.1554	4.1056	3.1685	4.3224	4.4000	3.6034	2.6510	3.7894	2.8588	1.7628		1.1109	2.9298	2.1059
C13	2.2417	1.5135	3.5051	2.5083	3.8746	3.5749	2.9637	2.6650	3.3776	2.4322	1.1056	1.1109		2.0457	1.4710
H14	3.8125	2.8755	4.1347	3.1185	3.7768	2.7612	2.7390	2.9386	2.3956	2.0463	2.2754	2.9298	2.0457		1.0259
N15	3.4985	2.5146	3.9605	2.8687	3.4551	2.9441	2.5245	2.0838	2.1010	1.4703	2.0970	2.1059	1.4710	1.0259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.252	H1	C2	C13	117.420
C2	C4	H3	119.879	C2	C4	C7	122.219
C2	C13	H11	110.146	C2	C13	H12	109.472
C2	C13	N15	114.811	H3	C4	C7	117.898
C4	C2	C13	122.325	C4	C7	H5	109.998
C4	C7	H6	109.974	C4	C7	C10	110.895
H5	C7	H6	105.467	H5	C7	C10	110.080
H6	C7	C10	110.292	C7	C10	H8	109.200
C7	C10	H9	110.931	C7	C10	N15	113.836
H8	C10	H9	106.906	H8	C10	N15	107.088
H9	C10	N15	108.585	C10	N15	C13	111.565
C10	N15	H14	108.821	H11	C13	H12	105.370
H11	C13	N15	108.112	H12	C13	N15	108.492
C13	N15	H14	108.720

All results from a given calculation for C₅H₉N (1,2,3,6-Tetrahydropyridine)

using model chemistry: PBEPBE/6-31+G**

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	H	0.137
2	C	0.114
3	H	0.139
4	C	-0.052
5	H	0.168
6	H	0.176
7	C	-0.423
8	H	0.172
9	H	0.160
10	C	-0.326
11	H	0.164
12	H	0.179
13	C	-0.569
14	H	0.301
15	N	-0.341

	x	y	z	Total
	0.568	0.727	-0.508	1.053
CHELPG
AIM
ESP

	x	y	z
x	11.981	0.022	-0.245
y	0.022	10.083	0.018
z	-0.245	0.018	8.123

<r²>	149.248
(<r²>)^1/2	12.217

All results from a given calculation for C5H9N (1,2,3,6-Tetrahydropyridine)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₅H₉N (1,2,3,6-Tetrahydropyridine)