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	-250.331894
Energy at 298.15K	-250.343051
Nuclear repulsion energy	238.312960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3378	3323	2.46
2	A	3103	3052	43.38
3	A	3079	3028	11.36
4	A	3026	2976	37.67
5	A	2992	2943	28.31
6	A	2983	2934	63.65
7	A	2970	2921	15.64
8	A	2935	2886	39.93
9	A	2928	2879	43.43
10	A	1684	1656	2.39
11	A	1465	1441	5.39
12	A	1462	1438	0.62
13	A	1452	1428	8.51
14	A	1447	1423	0.68
15	A	1386	1363	0.65
16	A	1358	1336	6.11
17	A	1338	1316	4.54
18	A	1318	1297	0.67
19	A	1299	1277	0.50
20	A	1231	1211	4.86
21	A	1185	1165	9.04
22	A	1169	1149	3.95
23	A	1100	1082	18.24
24	A	1084	1066	4.59
25	A	1028	1011	3.11
26	A	987	970	7.12
27	A	956	941	2.41
28	A	955	939	0.15
29	A	901	886	5.71
30	A	877	863	6.04
31	A	846	832	21.93
32	A	794	781	89.00
33	A	740	727	21.42
34	A	628	617	22.28
35	A	512	503	1.13
36	A	471	463	0.45
37	A	389	382	1.13
38	A	286	281	7.61
39	A	157	155	1.88

Atom	x (Å)	y (Å)	z (Å)
H1	-1.416	2.115	0.141
C2	-0.779	1.225	0.059
H3	1.012	2.349	-0.099
C4	0.556	1.351	-0.055
H5	2.357	0.322	0.542
H6	1.891	0.040	-1.135
C7	1.477	0.155	-0.110
H8	0.606	-1.129	1.412
H9	1.325	-2.026	0.058
C10	0.735	-1.128	0.313
H11	-2.342	-0.128	-0.578
H12	-1.868	-0.312	1.110
C13	-1.462	-0.126	0.093
H14	-0.497	-1.252	-1.301
N15	-0.605	-1.264	-0.279

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	N15
H1		1.0982	2.4508	2.1242	4.1971	4.1074	3.5038	4.0282	4.9670	3.8954	2.5307	2.6518	2.2420	3.7765	3.4999
C2	1.0982		2.1201	1.3459	3.2990	3.1552	2.5024	3.0475	3.8722	2.8090	2.1628	2.1567	1.5137	2.8395	2.5170
H3	2.4508	2.1201		1.0976	2.5164	2.6791	2.2426	3.8138	4.3896	3.5126	4.1963	4.1027	3.5041	4.0852	3.9619
C4	2.1242	1.3459	1.0976		2.1588	2.1604	1.5106	2.8821	3.4661	2.5131	3.2955	3.1621	2.5052	3.0725	2.8700
H5	4.1971	3.2990	2.5164	2.1588		1.7634	1.1081	2.4349	2.6106	2.1880	4.8516	4.3098	3.8711	3.7448	3.4587
H6	4.1074	3.1552	2.6791	2.1604	1.7634		1.1107	3.0832	2.4525	2.1906	4.2724	4.3922	3.5739	2.7202	2.9431
C7	3.5038	2.5024	2.2426	1.5106	1.1081	1.1107		2.1743	2.1938	1.5423	3.8581	3.5913	2.9593	2.7015	2.5255
H8	4.0282	3.0475	3.8138	2.8821	2.4349	3.0832	2.1743		1.7767	1.1066	3.6948	2.6224	2.6497	2.9321	2.0843
H9	4.9670	3.8722	4.3896	3.4661	2.6106	2.4525	2.1938	1.7767		1.1046	4.1776	3.7734	3.3728	2.4016	2.1021
C10	3.8954	2.8090	3.5126	2.5131	2.1880	2.1906	1.5423	1.1066	1.1046		3.3555	2.8415	2.4241	2.0348	1.4709
H11	2.5307	2.1628	4.1963	3.2955	4.8516	4.2724	3.8581	3.6948	4.1776	3.3555		1.7632	1.1066	2.2780	2.0966
H12	2.6518	2.1567	4.1027	3.1621	4.3098	4.3922	3.5913	2.6224	3.7734	2.8415	1.7632		1.1113	2.9290	2.1047
C13	2.2420	1.5137	3.5041	2.5052	3.8711	3.5739	2.9593	2.6497	3.3728	2.4241	1.1066	1.1113		2.0350	1.4716
H14	3.7765	2.8395	4.0852	3.0725	3.7448	2.7202	2.7015	2.9321	2.4016	2.0348	2.2780	2.9290	2.0350		1.0285
N15	3.4999	2.5170	3.9619	2.8700	3.4587	2.9431	2.5255	2.0843	2.1021	1.4709	2.0966	2.1047	1.4716	1.0285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.376	H1	C2	C13	117.389
C2	C4	H3	120.039	C2	C4	C7	122.233
C2	C13	H11	110.288	C2	C13	H12	109.531
C2	C13	N15	114.934	H3	C4	C7	117.725
C4	C2	C13	122.233	C4	C7	H5	110.103
C4	C7	H6	110.067	C4	C7	C10	110.803
H5	C7	H6	105.262	H5	C7	C10	110.212
H6	C7	C10	110.256	C7	C10	H8	109.232
C7	C10	H9	110.866	C7	C10	N15	113.868
H8	C10	H9	106.929	H8	C10	N15	107.077
H9	C10	N15	108.576	C10	N15	C13	110.938
C10	N15	H14	107.682	H11	C13	H12	105.304
H11	C13	N15	107.985	H12	C13	N15	108.340
C13	N15	H14	107.646

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

using model chemistry: PBEPBEultrafine/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	-0.498

	x	y	z	Total
	0.509	0.741	-0.505	1.031
CHELPG
AIM
ESP

	x	y	z
x	10.565	-0.184	-0.231
y	-0.184	8.462	0.088
z	-0.231	0.088	6.495

<r²>	148.267
(<r²>)^1/2	12.177

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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