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	-250.542845
Energy at 298.15K	-250.554001
Nuclear repulsion energy	236.925598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3334	3339	3.09
2	A	3073	3078	45.02
3	A	3047	3052	14.67
4	A	2986	2991	45.72
5	A	2957	2961	33.66
6	A	2946	2951	77.44
7	A	2931	2936	17.70
8	A	2901	2905	40.32
9	A	2885	2890	51.88
10	A	1657	1660	2.81
11	A	1441	1443	3.51
12	A	1420	1422	1.38
13	A	1404	1406	5.41
14	A	1400	1402	0.69
15	A	1364	1366	1.25
16	A	1335	1338	7.05
17	A	1315	1317	4.57
18	A	1298	1300	0.77
19	A	1276	1278	0.71
20	A	1211	1213	4.22
21	A	1164	1166	6.22
22	A	1152	1154	3.16
23	A	1071	1073	11.49
24	A	1069	1070	15.53
25	A	1007	1009	2.98
26	A	975	976	8.58
27	A	956	957	0.11
28	A	943	945	2.58
29	A	882	883	4.63
30	A	859	861	3.42
31	A	832	833	28.25
32	A	775	777	69.19
33	A	735	736	16.60
34	A	628	630	17.77
35	A	511	512	0.81
36	A	472	473	0.38
37	A	384	384	0.86
38	A	287	288	5.93
39	A	158	158	1.62

Atom	x (Å)	y (Å)	z (Å)
H1	-1.456	2.105	0.138
C2	-0.802	1.220	0.057
H3	0.975	2.379	-0.096
C4	0.535	1.369	-0.053
H5	2.364	0.364	0.543
H6	1.897	0.079	-1.142
C7	1.482	0.182	-0.112
H8	0.645	-1.137	1.417
H9	1.369	-2.014	0.042
C10	0.762	-1.125	0.311
H11	-2.351	-0.163	-0.582
H12	-1.879	-0.332	1.116
C13	-1.468	-0.148	0.093
H14	-0.489	-1.281	-1.301
N15	-0.589	-1.283	-0.274

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.1033	2.4576	2.1312	4.2178	4.1219	3.5203	4.0695	4.9957	3.9222	2.5429	2.6598	2.2539	3.8045	3.5214
C2	1.1033		2.1270	1.3498	3.3159	3.1668	2.5147	3.0821	3.8954	2.8304	2.1733	2.1653	1.5224	2.8636	2.5338
H3	2.4576	2.1270		1.1024	2.5290	2.6899	2.2545	3.8417	4.4125	3.5339	4.2148	4.1181	3.5202	4.1220	3.9856
C4	2.1312	1.3498	1.1024		2.1704	2.1697	1.5196	2.9074	3.4855	2.5307	3.3104	3.1754	2.5172	3.1031	2.8886
H5	4.2178	3.3159	2.5290	2.1704		1.7717	1.1134	2.4447	2.6262	2.2000	4.8767	4.3376	3.8929	3.7745	3.4787
H6	4.1219	3.1668	2.6899	2.1697	1.7717		1.1162	3.0983	2.4622	2.2027	4.2923	4.4185	3.5923	2.7510	2.9649
C7	3.5203	2.5147	2.2545	1.5196	1.1134	1.1162		2.1859	2.2042	1.5511	3.8776	3.6142	2.9758	2.7276	2.5418
H8	4.0695	3.0821	3.8417	2.9074	2.4447	3.0983	2.1859		1.7845	1.1123	3.7312	2.6655	2.6827	2.9486	2.0981
H9	4.9957	3.8954	4.4125	3.4855	2.6262	2.4622	2.2042	1.7845		1.1095	4.2020	3.8114	3.3963	2.4068	2.1138
C10	3.9222	2.8304	3.5339	2.5307	2.2000	2.2027	1.5511	1.1123	1.1095		3.3787	2.8717	2.4446	2.0463	1.4803
H11	2.5429	2.1733	4.2148	3.3104	4.8767	4.2923	3.8776	3.7312	4.2020	3.3787		1.7704	1.1115	2.2883	2.1107
H12	2.6598	2.1653	4.1181	3.1754	4.3376	4.4185	3.6142	2.6655	3.8114	2.8717	1.7704		1.1173	2.9448	2.1204
C13	2.2539	1.5224	3.5202	2.5172	3.8929	3.5923	2.9758	2.6827	3.3963	2.4446	1.1115	1.1173		2.0460	1.4815
H14	3.8045	2.8636	4.1220	3.1031	3.7745	2.7510	2.7276	2.9486	2.4068	2.0463	2.2883	2.9448	2.0460		1.0324
N15	3.5214	2.5338	3.9856	2.8886	3.4787	2.9649	2.5418	2.0981	2.1138	1.4803	2.1107	2.1204	1.4815	1.0324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.304	H1	C2	C13	117.385
C2	C4	H3	119.979	C2	C4	C7	122.304
C2	C13	H11	110.228	C2	C13	H12	109.267
C2	C13	N15	115.016	H3	C4	C7	117.716
C4	C2	C13	122.307	C4	C7	H5	110.082
C4	C7	H6	109.862	C4	C7	C10	110.998
H5	C7	H6	105.238	H5	C7	C10	110.231
H6	C7	C10	110.279	C7	C10	H8	109.201
C7	C10	H9	110.786	C7	C10	N15	113.939
H8	C10	H9	106.866	H8	C10	N15	107.191
H9	C10	N15	108.563	C10	N15	C13	111.247
C10	N15	H14	107.721	H11	C13	H12	105.188
H11	C13	N15	108.127	H12	C13	N15	108.546
C13	N15	H14	107.605

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

using model chemistry: BLYP/cc-pVDZ

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	-0.052
2	C	-0.023
3	H	-0.050
4	C	-0.005
5	H	-0.006
6	H	0.001
7	C	0.044
8	H	0.003
9	H	-0.016
10	C	0.081
11	H	-0.002
12	H	0.015
13	C	0.107
14	H	0.061
15	N	-0.157

	x	y	z	Total
	0.406	0.513	-0.492	0.819
CHELPG
AIM
ESP

	x	y	z
x	11.340	-0.125	-0.267
y	-0.125	9.096	0.053
z	-0.267	0.053	6.975

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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