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	-250.580581
Energy at 298.15K	-250.591917
Nuclear repulsion energy	239.722679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3501	3349	0.77
2	A	3185	3047	41.59
3	A	3162	3025	10.99
4	A	3106	2971	39.88
5	A	3073	2940	29.58
6	A	3065	2932	64.27
7	A	3051	2919	16.53
8	A	3016	2885	45.67
9	A	3012	2882	41.24
10	A	1744	1668	1.97
11	A	1514	1449	6.32
12	A	1512	1447	1.64
13	A	1500	1435	8.31
14	A	1496	1431	1.12
15	A	1431	1369	0.38
16	A	1408	1347	7.47
17	A	1384	1324	4.48
18	A	1364	1305	0.50
19	A	1342	1284	0.52
20	A	1271	1216	5.15
21	A	1226	1173	11.96
22	A	1206	1154	4.49
23	A	1146	1096	16.44
24	A	1118	1070	3.97
25	A	1060	1014	3.82
26	A	1016	972	7.37
27	A	999	956	0.12
28	A	988	945	3.54
29	A	928	888	7.72
30	A	906	867	8.04
31	A	869	831	20.00
32	A	822	786	94.64
33	A	763	730	26.50
34	A	653	625	23.25
35	A	527	504	1.20
36	A	485	464	0.50
37	A	400	382	1.13
38	A	295	282	8.13
39	A	167	160	1.84

Atom	x (Å)	y (Å)	z (Å)
H1	-1.426	2.090	0.139
C2	-0.785	1.211	0.058
H3	0.981	2.345	-0.095
C4	0.539	1.350	-0.054
H5	2.340	0.341	0.536
H6	1.876	0.059	-1.130
C7	1.469	0.168	-0.112
H8	0.618	-1.119	1.403
H9	1.335	-2.002	0.057
C10	0.742	-1.116	0.312
H11	-2.325	-0.148	-0.576
H12	-1.857	-0.326	1.101
C13	-1.454	-0.140	0.092
H14	-0.491	-1.268	-1.289
N15	-0.588	-1.258	-0.275

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0900	2.4314	2.1079	4.1708	4.0790	3.4833	4.0085	4.9368	3.8736	2.5160	2.6357	2.2302	3.7662	3.4756
C2	1.0900		2.1042	1.3359	3.2792	3.1343	2.4895	3.0343	3.8500	2.7952	2.1503	2.1449	1.5081	2.8368	2.4994
H3	2.4314	2.1042		1.0895	2.5022	2.6644	2.2312	3.7912	4.3643	3.4928	4.1689	4.0769	3.4841	4.0795	3.9336
C4	2.1079	1.3359	1.0895		2.1472	2.1481	1.5052	2.8675	3.4473	2.5011	3.2744	3.1439	2.4925	3.0722	2.8494
H5	4.1708	3.2792	2.5022	2.1472		1.7523	1.0996	2.4181	2.5945	2.1740	4.8212	4.2875	3.8502	3.7331	3.4334
H6	4.0790	3.1343	2.6644	2.1481	1.7523		1.1022	3.0634	2.4390	2.1780	4.2429	4.3663	3.5530	2.7181	2.9214
C7	3.4833	2.4895	2.2312	1.5052	1.0996	1.1022		2.1615	2.1807	1.5344	3.8354	3.5744	2.9459	2.6995	2.5076
H8	4.0085	3.0343	3.7912	2.8675	2.4181	3.0634	2.1615		1.7626	1.0983	3.6776	2.6169	2.6404	2.9159	2.0717
H9	4.9368	3.8500	4.3643	3.4473	2.5945	2.4390	2.1807	1.7626		1.0964	4.1517	3.7538	3.3539	2.3848	2.0886
C10	3.8736	2.7952	3.4928	2.5011	2.1740	2.1780	1.5344	1.0983	1.0964		3.3370	2.8292	2.4134	2.0269	1.4609
H11	2.5160	2.1503	4.1689	3.2744	4.8212	4.2429	3.8354	3.6776	4.1517	3.3370		1.7506	1.0982	2.2639	2.0834
H12	2.6357	2.1449	4.0769	3.1439	4.2875	4.3663	3.5744	2.6169	3.7538	2.8292	1.7506		1.1024	2.9098	2.0916
C13	2.2302	1.5081	3.4841	2.4925	3.8502	3.5530	2.9459	2.6404	3.3539	2.4134	1.0982	1.1024		2.0266	1.4612
H14	3.7662	2.8368	4.0795	3.0722	3.7331	2.7181	2.6995	2.9159	2.3848	2.0269	2.2639	2.9098	2.0266		1.0186
N15	3.4756	2.4994	3.9336	2.8494	3.4334	2.9214	2.5076	2.0717	2.0886	1.4609	2.0834	2.0916	1.4612	1.0186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.326	H1	C2	C13	117.367
C2	C4	H3	120.012	C2	C4	C7	122.271
C2	C13	H11	110.189	C2	C13	H12	109.511
C2	C13	N15	114.640	H3	C4	C7	117.714
C4	C2	C13	122.305	C4	C7	H5	110.063
C4	C7	H6	109.982	C4	C7	C10	110.732
H5	C7	H6	105.468	H5	C7	C10	110.151
H6	C7	C10	110.319	C7	C10	H8	109.256
C7	C10	H9	110.868	C7	C10	N15	113.661
H8	C10	H9	106.861	H8	C10	N15	107.245
H9	C10	N15	108.670	C10	N15	C13	111.361
C10	N15	H14	108.339	H11	C13	H12	105.407
H11	C13	N15	108.139	H12	C13	N15	108.534
C13	N15	H14	108.296

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.150	0.110
2	C	-0.150	-0.258
3	H	0.152	0.107
4	C	-0.131	-0.144
5	H	0.167	0.013
6	H	0.166	0.043
7	C	-0.365	-0.009
8	H	0.173	0.083
9	H	0.166	0.032
10	C	-0.206	0.098
11	H	0.171	0.021
12	H	0.178	0.048
13	C	-0.233	0.254
14	H	0.312	0.382
15	N	-0.549	-0.780

	x	y	z	Total
	0.518	0.795	-0.519	1.081
CHELPG
AIM
ESP	0.499	0.749	-0.508	1.034

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	146.727
(<r²>)^1/2	12.113

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

using model chemistry: B3PW91/6-31G*

States and conformations

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