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	-210.448203
Energy at 298.15K	-210.459587
HF Energy	-209.972386
Nuclear repulsion energy	187.712719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3454	3275	1.05
2	A	3185	3019	40.42
3	A	3165	3001	9.51
4	A	3141	2978	26.38
5	A	3127	2964	30.12
6	A	3122	2959	22.65
7	A	3114	2952	20.71
8	A	3031	2873	62.68
9	A	2999	2843	69.60
10	A	1623	1538	1.87
11	A	1605	1522	3.04
12	A	1591	1508	2.65
13	A	1575	1493	2.97
14	A	1471	1394	1.98
15	A	1433	1359	0.68
16	A	1403	1330	2.00
17	A	1376	1304	4.43
18	A	1336	1266	13.72
19	A	1312	1243	7.79
20	A	1269	1203	1.90
21	A	1247	1183	4.65
22	A	1232	1168	0.16
23	A	1153	1093	7.51
24	A	1090	1034	10.53
25	A	1074	1018	5.72
26	A	1027	973	7.26
27	A	936	887	1.68
28	A	923	875	0.18
29	A	899	852	3.78
30	A	889	842	0.71
31	A	830	787	4.01
32	A	791	750	44.98
33	A	614	582	11.21
34	A	555	526	76.75
35	A	281	266	3.76
36	A	29	28	1.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.087	-1.208	-0.302
H2	0.206	-2.167	0.039
C3	1.257	-0.324	0.050
C4	-1.131	-0.533	0.249
C5	0.646	1.125	0.091
C6	-0.877	0.925	-0.204
H7	1.696	-0.563	1.031
H8	-1.208	-0.573	1.350
H9	2.034	-0.421	-0.714
H10	-2.035	-0.963	-0.192
H11	1.115	1.785	-0.643
H12	-1.060	0.991	-1.280
H13	0.781	1.559	1.086
H14	-1.503	1.650	0.322

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0244	1.5086	1.4981	2.4316	2.3429	2.1876	2.1932	2.1403	2.1393	3.1835	2.6657	3.1729	3.3305
H2	1.0244		2.1214	2.1223	3.3218	3.2849	2.4038	2.5022	2.6374	2.5551	4.1122	3.6485	3.9127	4.1924
C3	1.5086	2.1214		2.4060	1.5737	2.4861	1.1010	2.7981	1.0936	3.3627	2.2249	2.9777	2.2014	3.4051
C4	1.4981	2.1223	2.4060		2.4356	1.5470	2.9341	1.1042	3.3103	1.0935	3.3490	2.1591	2.9553	2.2159
C5	2.4316	3.3218	1.5737	2.4356		1.5643	2.1996	2.8117	2.2280	3.4099	1.0929	2.1920	1.0943	2.2245
C6	2.3429	3.2849	2.4861	1.5470	1.5643		3.2190	2.1827	3.2473	2.2142	2.2146	1.0931	2.1948	1.0934
H7	2.1876	2.4038	1.1010	2.9341	2.1996	3.2190		2.9221	1.7831	3.9472	2.9419	3.9179	2.3113	3.9547
H8	2.1932	2.5022	2.7981	1.1042	2.8117	2.1827	2.9221		3.8461	1.7918	3.8640	3.0624	2.9276	2.4667
H9	2.1403	2.6374	1.0936	3.3103	2.2280	3.2473	1.7831	3.8461		4.1383	2.3904	3.4473	2.9542	4.2279
H10	2.1393	2.5551	3.3627	1.0935	3.4099	2.2142	3.9472	1.7918	4.1383		4.2049	2.4395	3.9904	2.7157
H11	3.1835	4.1122	2.2249	3.3490	1.0929	2.2146	2.9419	3.8640	2.3904	4.2049		2.4016	1.7760	2.7943
H12	2.6657	3.6485	2.9777	2.1591	2.1920	1.0931	3.9179	3.0624	3.4473	2.4395	2.4016		3.0511	1.7882
H13	3.1729	3.9127	2.2014	2.9553	1.0943	2.1948	2.3113	2.9276	2.9542	3.9904	1.7760	3.0511		2.4106
H14	3.3305	4.1924	3.4051	2.2159	2.2245	1.0934	3.9547	2.4667	4.2279	2.7157	2.7943	1.7882	2.4106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	104.141	N1	C3	H7	112.988
N1	C3	H9	109.636	N1	C4	C6	100.587
N1	C4	H8	114.022	N1	C4	H10	110.299
H2	N1	C3	112.341	H2	N1	C4	113.226
C3	N1	C4	106.300	C3	C5	C6	104.796
C3	C5	H11	111.831	C3	C5	H13	109.890
C4	C6	C5	103.043	C4	C6	H12	108.510
C4	C6	H14	112.995	C5	C3	H7	109.372
C5	C3	H9	112.029	C5	C6	H12	109.881
C5	C6	H14	112.442	C6	C4	H8	109.703
C6	C4	H10	112.848	C6	C5	H11	111.679
C6	C5	H13	110.032	H7	C3	H9	108.676
H8	C4	H10	109.236	H11	C5	H13	108.575
H12	C6	H14	109.736

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)