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	-250.331935
Energy at 298.15K	-250.343101
Nuclear repulsion energy	238.308244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3378	3329	2.45
2	A	3103	3059	43.43
3	A	3080	3036	11.26
4	A	3027	2983	37.81
5	A	2992	2949	28.56
6	A	2984	2941	64.05
7	A	2970	2928	14.71
8	A	2935	2893	39.59
9	A	2927	2885	44.12
10	A	1685	1661	2.39
11	A	1466	1445	5.39
12	A	1463	1442	0.81
13	A	1452	1431	8.56
14	A	1448	1427	0.48
15	A	1387	1367	0.70
16	A	1359	1340	6.26
17	A	1339	1320	4.25
18	A	1318	1299	0.74
19	A	1300	1281	0.55
20	A	1231	1214	4.93
21	A	1185	1168	9.10
22	A	1169	1152	4.03
23	A	1100	1085	17.84
24	A	1085	1069	4.71
25	A	1029	1015	3.40
26	A	988	973	7.22
27	A	957	943	2.40
28	A	955	941	0.18
29	A	902	889	5.87
30	A	880	867	6.50
31	A	847	835	23.54
32	A	796	785	87.51
33	A	741	731	20.25
34	A	628	619	22.47
35	A	512	505	1.15
36	A	472	465	0.45
37	A	388	383	1.12
38	A	288	283	7.48
39	A	159	157	1.89

Atom	x (Å)	y (Å)	z (Å)
H1	-1.412	2.118	0.142
C2	-0.776	1.226	0.059
H3	1.016	2.347	-0.098
C4	0.559	1.351	-0.055
H5	2.358	0.317	0.542
H6	1.891	0.037	-1.135
C7	1.477	0.153	-0.111
H8	0.605	-1.129	1.412
H9	1.321	-2.029	0.058
C10	0.733	-1.129	0.313
H11	-2.342	-0.123	-0.579
H12	-1.869	-0.307	1.110
C13	-1.462	-0.123	0.092
H14	-0.501	-1.254	-1.301
N15	-0.608	-1.263	-0.278

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0982	2.4509	2.1241	4.1967	4.1074	3.5034	4.0280	4.9667	3.8951	2.5308	2.6507	2.2420	3.7791	3.5004
C2	1.0982		2.1202	1.3458	3.2987	3.1551	2.5021	3.0476	3.8720	2.8089	2.1626	2.1564	1.5137	2.8419	2.5175
H3	2.4509	2.1202		1.0975	2.5163	2.6794	2.2425	3.8130	4.3893	3.5123	4.1964	4.1026	3.5043	4.0890	3.9629
C4	2.1241	1.3458	1.0975		2.1587	2.1604	1.5105	2.8820	3.4659	2.5130	3.2953	3.1623	2.5053	3.0758	2.8708
H5	4.1967	3.2987	2.5163	2.1587		1.7634	1.1081	2.4334	2.6097	2.1871	4.8510	4.3099	3.8707	3.7465	3.4584
H6	4.1074	3.1551	2.6794	2.1604	1.7634		1.1107	3.0828	2.4521	2.1905	4.2720	4.3926	3.5738	2.7232	2.9440
C7	3.5034	2.5021	2.2425	1.5105	1.1081	1.1107		2.1739	2.1935	1.5421	3.8576	3.5918	2.9591	2.7038	2.5259
H8	4.0280	3.0476	3.8130	2.8820	2.4334	3.0828	2.1739		1.7768	1.1066	3.6956	2.6242	2.6504	2.9323	2.0841
H9	4.9667	3.8720	4.3893	3.4659	2.6097	2.4521	2.1935	1.7768		1.1046	4.1775	3.7745	3.3728	2.4009	2.1019
C10	3.8951	2.8089	3.5123	2.5130	2.1871	2.1905	1.5421	1.1066	1.1046		3.3556	2.8425	2.4242	2.0353	1.4710
H11	2.5308	2.1626	4.1964	3.2953	4.8510	4.2720	3.8576	3.6956	4.1775	3.3556		1.7631	1.1066	2.2779	2.0969
H12	2.6507	2.1564	4.1026	3.1623	4.3099	4.3926	3.5918	2.6242	3.7745	2.8425	1.7631		1.1114	2.9289	2.1047
C13	2.2420	1.5137	3.5043	2.5053	3.8707	3.5738	2.9591	2.6504	3.3728	2.4242	1.1066	1.1114		2.0354	1.4717
H14	3.7791	2.8419	4.0890	3.0758	3.7465	2.7232	2.7038	2.9323	2.4009	2.0353	2.2779	2.9289	2.0354		1.0286
N15	3.5004	2.5175	3.9629	2.8708	3.4584	2.9440	2.5259	2.0841	2.1019	1.4710	2.0969	2.1047	1.4717	1.0286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.370	H1	C2	C13	117.385
C2	C4	H3	120.053	C2	C4	C7	122.217
C2	C13	H11	110.277	C2	C13	H12	109.507
C2	C13	N15	114.969	H3	C4	C7	117.726
C4	C2	C13	122.243	C4	C7	H5	110.108
C4	C7	H6	110.082	C4	C7	C10	110.820
H5	C7	H6	105.269	H5	C7	C10	110.158
H6	C7	C10	110.266	C7	C10	H8	109.221
C7	C10	H9	110.864	C7	C10	N15	113.909
H8	C10	H9	106.937	H8	C10	N15	107.061
H9	C10	N15	108.555	C10	N15	C13	110.938
C10	N15	H14	107.717	H11	C13	H12	105.291
H11	C13	N15	108.002	H12	C13	N15	108.331
C13	N15	H14	107.670

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

using model chemistry: PBEPBE/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	H	0.128
2	C	-0.122
3	H	0.131
4	C	-0.106
5	H	0.155
6	H	0.154
7	C	-0.344
8	H	0.161
9	H	0.152
10	C	-0.198
11	H	0.158
12	H	0.167
13	C	-0.233
14	H	0.295
15	N	-0.499

	x	y	z	Total
	0.509	0.738	-0.507	1.030
CHELPG
AIM
ESP

	x	y	z
x	10.565	-0.188	-0.231
y	-0.188	8.464	0.091
z	-0.231	0.091	6.495

<r²>	148.279
(<r²>)^1/2	12.177

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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