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	-250.399183
Energy at 298.15K	-250.410359
Nuclear repulsion energy	238.632847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3408	3377	0.68
2	A	3088	3060	39.24
3	A	3063	3035	11.92
4	A	3009	2982	40.00
5	A	2979	2952	27.30
6	A	2969	2942	64.29
7	A	2954	2927	17.75
8	A	2925	2898	36.16
9	A	2909	2882	47.68
10	A	1665	1650	2.49
11	A	1445	1432	5.10
12	A	1436	1423	3.42
13	A	1421	1408	12.33
14	A	1417	1405	0.89
15	A	1367	1354	0.53
16	A	1337	1324	2.73
17	A	1319	1307	3.93
18	A	1300	1288	0.94
19	A	1281	1269	0.10
20	A	1216	1205	4.35
21	A	1173	1162	9.79
22	A	1156	1145	4.42
23	A	1090	1080	19.30
24	A	1070	1060	3.52
25	A	1019	1010	4.12
26	A	980	971	5.76
27	A	956	948	0.08
28	A	944	935	3.14
29	A	894	886	5.47
30	A	872	864	8.29
31	A	836	828	14.26
32	A	781	774	91.55
33	A	734	727	29.16
34	A	626	620	26.48
35	A	512	507	1.15
36	A	470	466	0.39
37	A	388	384	1.07
38	A	283	281	7.34
39	A	158	156	1.93

Atom	x (Å)	y (Å)	z (Å)
H1	-1.432	2.098	0.148
C2	-0.789	1.215	0.060
H3	0.983	2.356	-0.095
C4	0.540	1.355	-0.055
H5	2.352	0.349	0.533
H6	1.880	0.059	-1.139
C7	1.473	0.170	-0.114
H8	0.625	-1.116	1.412
H9	1.346	-2.010	0.063
C10	0.748	-1.119	0.315
H11	-2.332	-0.146	-0.587
H12	-1.875	-0.323	1.101
C13	-1.460	-0.140	0.089
H14	-0.491	-1.277	-1.293
N15	-0.590	-1.269	-0.273

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0959	2.4403	2.1174	4.1863	4.0961	3.4965	4.0199	4.9598	3.8900	2.5272	2.6397	2.2387	3.7889	3.4958
C2	1.0959		2.1133	1.3421	3.2925	3.1459	2.4982	3.0429	3.8676	2.8064	2.1566	2.1512	1.5115	2.8516	2.5135
H3	2.4403	2.1133		1.0950	2.5095	2.6772	2.2399	3.8019	4.3837	3.5067	4.1819	4.0957	3.4966	4.0997	3.9550
C4	2.1174	1.3421	1.0950		2.1538	2.1558	1.5090	2.8749	3.4619	2.5100	3.2844	3.1603	2.5011	3.0865	2.8652
H5	4.1863	3.2925	2.5095	2.1538		1.7609	1.1054	2.4296	2.6069	2.1847	4.8413	4.3178	3.8684	3.7498	3.4528
H6	4.0961	3.1459	2.6772	2.1558	1.7609		1.1079	3.0765	2.4518	2.1865	4.2526	4.3890	3.5637	2.7260	2.9349
C7	3.4965	2.4982	2.2399	1.5090	1.1054	1.1079		2.1692	2.1913	1.5401	3.8478	3.5964	2.9566	2.7103	2.5209
H8	4.0199	3.0429	3.8019	2.8749	2.4296	3.0765	2.1692		1.7718	1.1044	3.6988	2.6409	2.6549	2.9308	2.0832
H9	4.9598	3.8676	4.3837	3.4619	2.6069	2.4518	2.1913	1.7718		1.1018	4.1743	3.7815	3.3721	2.3980	2.1005
C10	3.8900	2.8064	3.5067	2.5100	2.1847	2.1865	1.5401	1.1044	1.1018		3.3542	2.8524	2.4263	2.0364	1.4699
H11	2.5272	2.1566	4.1819	3.2844	4.8413	4.2526	3.8478	3.6988	4.1743	3.3542		1.7583	1.1039	2.2732	2.0958
H12	2.6397	2.1512	4.0957	3.1603	4.3178	4.3890	3.5964	2.6409	3.7815	2.8524	1.7583		1.1093	2.9257	2.1058
C13	2.2387	1.5115	3.4966	2.5011	3.8684	3.5637	2.9566	2.6549	3.3721	2.4263	1.1039	1.1093		2.0357	1.4704
H14	3.7889	2.8516	4.0997	3.0865	3.7498	2.7260	2.7103	2.9308	2.3980	2.0364	2.2732	2.9257	2.0357		1.0247
N15	3.4958	2.5135	3.9550	2.8652	3.4528	2.9349	2.5209	2.0832	2.1005	1.4699	2.0958	2.1058	1.4704	1.0247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.239	H1	C2	C13	117.432
C2	C4	H3	119.918	C2	C4	C7	122.277
C2	C13	H11	110.120	C2	C13	H12	109.374
C2	C13	N15	114.895	H3	C4	C7	117.801
C4	C2	C13	122.327	C4	C7	H5	109.979
C4	C7	H6	109.988	C4	C7	C10	110.807
H5	C7	H6	105.423	H5	C7	C10	110.255
H6	C7	C10	110.257	C7	C10	H8	109.108
C7	C10	H9	110.988	C7	C10	N15	113.736
H8	C10	H9	106.852	H8	C10	N15	107.191
H9	C10	N15	108.676	C10	N15	C13	111.214
C10	N15	H14	108.108	H11	C13	H12	105.210
H11	C13	N15	108.161	H12	C13	N15	108.625
C13	N15	H14	108.013

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

using model chemistry: PBEPBE/6-311G**

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	0.095
2	C	-0.154
3	H	0.099
4	C	-0.107
5	H	0.125
6	H	0.126
7	C	-0.245
8	H	0.135
9	H	0.126
10	C	-0.176
11	H	0.128
12	H	0.139
13	C	-0.123
14	H	0.186
15	N	-0.354

	x	y	z	Total
	0.471	0.635	-0.488	0.929
CHELPG
AIM
ESP

	x	y	z
x	11.340	-0.123	-0.249
y	-0.123	9.194	0.059
z	-0.249	0.059	7.215

<r²>	148.366
(<r²>)^1/2	12.181

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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