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	-212.547279
Energy at 298.15K	-212.558585
Nuclear repulsion energy	188.244038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3415	0.64
2	A'	3148	3026	103.34
3	A'	3104	2983	10.04
4	A'	3082	2963	66.20
5	A'	2943	2829	179.16
6	A'	1547	1487	1.43
7	A'	1527	1468	8.88
8	A'	1398	1344	0.18
9	A'	1320	1269	3.98
10	A'	1240	1192	0.68
11	A'	1223	1176	4.58
12	A'	1091	1049	1.06
13	A'	1004	965	3.14
14	A'	945	908	6.61
15	A'	901	866	1.35
16	A'	832	800	31.34
17	A'	730	702	36.38
18	A'	543	522	122.42
19	A'	257	247	4.91
20	A"	3122	3001	4.01
21	A"	3094	2974	90.49
22	A"	3069	2950	25.74
23	A"	2935	2821	77.89
24	A"	1533	1474	0.01
25	A"	1512	1454	2.02
26	A"	1445	1389	7.73
27	A"	1338	1287	2.49
28	A"	1314	1263	27.48
29	A"	1253	1205	4.31
30	A"	1204	1157	0.06
31	A"	1148	1104	14.35
32	A"	1126	1082	1.09
33	A"	943	906	1.58
34	A"	879	845	3.77
35	A"	646	621	0.88
36	A"	30	28	0.21

Atom	x (Å)	y (Å)	z (Å)
N1	0.491	-1.127	0.000
H2	0.452	-2.146	0.000
C3	-0.096	-0.467	1.187
C4	-0.096	-0.467	-1.187
C5	-0.096	1.033	0.783
C6	-0.096	1.033	-0.783
H7	-1.134	-0.798	1.395
H8	-1.134	-0.798	-1.395
H9	0.507	-0.664	2.081
H10	0.507	-0.664	-2.081
H11	0.805	1.527	1.161
H12	0.805	1.527	-1.161
H13	-0.965	1.557	1.200
H14	-0.965	1.557	-1.200

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0194	1.4794	1.4794	2.3714	2.3714	2.1668	2.1668	2.1320	2.1320	2.9141	2.9141	3.2805	3.2805
H2	1.0194		2.1276	2.1276	3.3194	3.3194	2.5058	2.5058	2.5553	2.5553	3.8682	3.8682	4.1422	4.1422
C3	1.4794	2.1276		2.3737	1.5536	2.4762	1.1091	2.8025	1.0963	3.3289	2.1887	3.2100	2.2028	3.2476
C4	1.4794	2.1276	2.3737		2.4762	1.5536	2.8025	1.1091	3.3289	1.0963	3.2100	2.1887	3.2476	2.2028
C5	2.3714	3.3194	1.5536	2.4762		1.5664	2.1920	3.0291	2.2198	3.3833	1.0952	2.1995	1.0964	2.2271
C6	2.3714	3.3194	2.4762	1.5536	1.5664		3.0291	2.1920	3.3833	2.2198	2.1995	1.0952	2.2271	1.0964
H7	2.1668	2.5058	1.1091	2.8025	2.1920	3.0291		2.7904	1.7836	3.8464	3.0368	3.9628	2.3696	3.5085
H8	2.1668	2.5058	2.8025	1.1091	3.0291	2.1920	2.7904		3.8464	1.7836	3.9628	3.0368	3.5085	2.3696
H9	2.1320	2.5553	1.0963	3.3289	2.2198	3.3833	1.7836	3.8464		4.1620	2.3948	3.9246	2.8063	4.2261
H10	2.1320	2.5553	3.3289	1.0963	3.3833	2.2198	3.8464	1.7836	4.1620		3.9246	2.3948	4.2261	2.8063
H11	2.9141	3.8682	2.1887	3.2100	1.0952	2.1995	3.0368	3.9628	2.3948	3.9246		2.3228	1.7701	2.9506
H12	2.9141	3.8682	3.2100	2.1887	2.1995	1.0952	3.9628	3.0368	3.9246	2.3948	2.3228		2.9506	1.7701
H13	3.2805	4.1422	2.2028	3.2476	1.0964	2.2271	2.3696	3.5085	2.8063	4.2261	1.7701	2.9506		2.3991
H14	3.2805	4.1422	3.2476	2.2028	2.2271	1.0964	3.5085	2.3696	4.2261	2.8063	2.9506	1.7701	2.3991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.838	N1	C3	H7	112.888
N1	C3	H9	110.857	N1	C4	C6	102.838
N1	C4	H8	112.888	N1	C4	H10	110.857
H2	N1	C3	115.512	H2	N1	C4	115.512
C3	N1	C4	106.696	C3	C5	C6	105.061
C3	C5	H11	110.243	C3	C5	H13	111.289
C4	C6	C5	105.061	C4	C6	H12	110.243
C4	C6	H14	111.289	C5	C3	H7	109.694
C5	C3	H9	112.651	C5	C6	H12	110.203
C5	C6	H14	112.319	C6	C4	H8	109.694
C6	C4	H10	112.651	C6	C5	H11	110.203
C6	C5	H13	112.319	H7	C3	H9	107.943
H8	C4	H10	107.943	H11	C5	H13	107.741
H12	C6	H14	107.741

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B3LYP/LANL2DZ

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	N	-0.342
2	H	0.253
3	C	-0.347
4	C	-0.347
5	C	-0.379
6	C	-0.379
7	H	0.165
8	H	0.165
9	H	0.208
10	H	0.208
11	H	0.210
12	H	0.210
13	H	0.188
14	H	0.188

	x	y	z	Total
	-1.131	-0.174	0.000	1.144
CHELPG
AIM
ESP

	x	y	z
x	5.956	0.154	0.000
y	0.154	7.108	0.000
z	0.000	0.000	7.462

<r²>	111.034
(<r²>)^1/2	10.537

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)