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	-212.000322
Energy at 298.15K	-212.011908
HF Energy	-211.184176
Nuclear repulsion energy	190.762915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3564	3376	0.16
2	A'	3180	3012	52.14
3	A'	3138	2972	9.03
4	A'	3117	2953	39.97
5	A'	2993	2834	135.10
6	A'	1569	1486	0.88
7	A'	1544	1463	7.87
8	A'	1424	1349	0.34
9	A'	1350	1278	2.82
10	A'	1274	1207	2.30
11	A'	1257	1191	7.27
12	A'	1101	1043	0.53
13	A'	1032	978	4.55
14	A'	975	923	4.95
15	A'	936	887	9.15
16	A'	916	867	69.86
17	A'	789	747	23.00
18	A'	594	563	41.52
19	A'	320	303	5.70
20	A"	3161	2993	1.24
21	A"	3135	2969	58.42
22	A"	3108	2944	19.54
23	A"	2991	2833	40.11
24	A"	1550	1468	0.02
25	A"	1524	1443	1.39
26	A"	1463	1385	8.25
27	A"	1352	1280	10.62
28	A"	1319	1249	13.65
29	A"	1274	1207	5.81
30	A"	1222	1157	0.79
31	A"	1159	1098	8.92
32	A"	1129	1070	0.45
33	A"	963	912	0.70
34	A"	891	844	2.40
35	A"	630	597	0.70
36	A"	64	60	0.18

Atom	x (Å)	y (Å)	z (Å)
N1	0.559	-1.083	0.000
H2	0.448	-2.091	0.000
C3	-0.108	-0.470	1.148
C4	-0.108	-0.470	-1.148
C5	-0.108	1.019	0.775
C6	-0.108	1.019	-0.775
H7	-1.146	-0.824	1.271
H8	-1.146	-0.824	-1.271
H9	0.435	-0.677	2.073
H10	0.435	-0.677	-2.073
H11	0.793	1.501	1.158
H12	0.793	1.501	-1.158
H13	-0.970	1.541	1.195
H14	-0.970	1.541	-1.195

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0149	1.4621	1.4621	2.3366	2.3366	2.1424	2.1424	2.1163	2.1163	2.8413	2.8413	3.2633	3.2633
H2	1.0149		2.0630	2.0630	3.2528	3.2528	2.4005	2.4005	2.5098	2.5098	3.7906	3.7906	4.0782	4.0782
C3	1.4621	2.0630		2.2956	1.5344	2.4311	1.1041	2.6556	1.0931	3.2733	2.1674	3.1643	2.1881	3.2054
C4	1.4621	2.0630	2.2956		2.4311	1.5344	2.6556	1.1041	3.2733	1.0931	3.1643	2.1674	3.2054	2.1881
C5	2.3366	3.2528	1.5344	2.4311		1.5490	2.1723	2.9420	2.2041	3.3589	1.0918	2.1860	1.0923	2.2126
C6	2.3366	3.2528	2.4311	1.5344	1.5490		2.9420	2.1723	3.3589	2.2041	2.1860	1.0918	2.2126	1.0923
H7	2.1424	2.4005	1.1041	2.6556	2.1723	2.9420		2.5411	1.7799	3.7021	3.0302	3.8814	2.3723	3.4207
H8	2.1424	2.4005	2.6556	1.1041	2.9420	2.1723	2.5411		3.7021	1.7799	3.8814	3.0302	3.4207	2.3723
H9	2.1163	2.5098	1.0931	3.2733	2.2041	3.3589	1.7799	3.7021		4.1469	2.3903	3.9135	2.7689	4.1926
H10	2.1163	2.5098	3.2733	1.0931	3.3589	2.2041	3.7021	1.7799	4.1469		3.9135	2.3903	4.1926	2.7689
H11	2.8413	3.7906	2.1674	3.1643	1.0918	2.1860	3.0302	3.8814	2.3903	3.9135		2.3154	1.7643	2.9405
H12	2.8413	3.7906	3.1643	2.1674	2.1860	1.0918	3.8814	3.0302	3.9135	2.3903	2.3154		2.9405	1.7643
H13	3.2633	4.0782	2.1881	3.2054	1.0923	2.2126	2.3723	3.4207	2.7689	4.1926	1.7643	2.9405		2.3900
H14	3.2633	4.0782	3.2054	2.1881	2.2126	1.0923	3.4207	2.3723	4.1926	2.7689	2.9405	1.7643	2.3900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.453	N1	C3	H7	112.446
N1	C3	H9	111.008	N1	C4	C6	102.453
N1	C4	H8	112.446	N1	C4	H10	111.008
H2	N1	C3	111.509	H2	N1	C4	111.509
C3	N1	C4	103.445	C3	C5	C6	104.081
C3	C5	H11	110.096	C3	C5	H13	111.718
C4	C6	C5	104.081	C4	C6	H12	110.096
C4	C6	H14	111.718	C5	C3	H7	109.761
C5	C3	H9	112.968	C5	C6	H12	110.547
C5	C6	H14	112.641	C6	C4	H8	109.761
C6	C4	H10	112.968	C6	C5	H11	110.547
C6	C5	H13	112.641	H7	C3	H9	108.203
H8	C4	H10	108.203	H11	C5	H13	107.762
H12	C6	H14	107.762

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: MP2=FULL/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

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)