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	-212.663250
Energy at 298.15K	-212.674747
HF Energy	-212.663250
Nuclear repulsion energy	190.249968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3409	0.05
2	A'	3104	3001	63.50
3	A'	3070	2968	16.74
4	A'	3057	2955	37.77
5	A'	2919	2822	151.30
6	A'	1532	1481	0.55
7	A'	1509	1458	4.61
8	A'	1397	1351	1.33
9	A'	1316	1273	1.23
10	A'	1244	1203	1.50
11	A'	1226	1185	6.45
12	A'	1065	1029	0.59
13	A'	1002	968	3.02
14	A'	939	908	5.25
15	A'	898	868	1.92
16	A'	868	839	50.36
17	A'	764	739	29.60
18	A'	578	559	49.26
19	A'	286	276	3.65
20	A"	3083	2980	1.07
21	A"	3061	2959	96.93
22	A"	3051	2949	2.76
23	A"	2915	2818	47.42
24	A"	1515	1464	0.52
25	A"	1492	1442	0.81
26	A"	1442	1394	6.44
27	A"	1332	1288	0.89
28	A"	1309	1266	19.40
29	A"	1249	1208	5.90
30	A"	1204	1164	0.16
31	A"	1132	1094	11.23
32	A"	1103	1066	5.73
33	A"	929	898	0.12
34	A"	872	843	3.11
35	A"	640	618	0.88
36	A"	72	70	0.07

Atom	x (Å)	y (Å)	z (Å)
N1	0.515	-1.105	0.000
H2	0.403	-2.111	0.000
C3	-0.099	-0.467	1.163
C4	-0.099	-0.467	-1.163
C5	-0.099	1.023	0.777
C6	-0.099	1.023	-0.777
H7	-1.133	-0.804	1.338
H8	-1.133	-0.804	-1.338
H9	0.473	-0.669	2.069
H10	0.473	-0.669	-2.069
H11	0.797	1.513	1.158
H12	0.797	1.513	-1.158
H13	-0.959	1.545	1.195
H14	-0.959	1.545	-1.195

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0114	1.4620	1.4620	2.3477	2.3477	2.1441	2.1441	2.1150	2.1150	2.8762	2.8762	3.2594	3.2594
H2	1.0114		2.0752	2.0752	3.2675	3.2675	2.4200	2.4200	2.5225	2.5225	3.8238	3.8238	4.0797	4.0797
C3	1.4620	2.0752		2.3262	1.5394	2.4463	1.1017	2.7273	1.0905	3.2888	2.1724	3.1789	2.1881	3.2164
C4	1.4620	2.0752	2.3262		2.4463	1.5394	2.7273	1.1017	3.2888	1.0905	3.1789	2.1724	3.2164	2.1881
C5	2.3477	3.2675	1.5394	2.4463		1.5539	2.1733	2.9801	2.2051	3.3605	1.0889	2.1871	1.0891	2.2132
C6	2.3477	3.2675	2.4463	1.5394	1.5539		2.9801	2.1733	3.3605	2.2051	2.1871	1.0889	2.2132	1.0891
H7	2.1441	2.4200	1.1017	2.7273	2.1733	2.9801		2.6758	1.7700	3.7691	3.0201	3.9136	2.3597	3.4584
H8	2.1441	2.4200	2.7273	1.1017	2.9801	2.1733	2.6758		3.7691	1.7700	3.9136	3.0201	3.4584	2.3597
H9	2.1150	2.5225	1.0905	3.2888	2.2051	3.3605	1.7700	3.7691		4.1383	2.3867	3.9087	2.7784	4.1960
H10	2.1150	2.5225	3.2888	1.0905	3.3605	2.2051	3.7691	1.7700	4.1383		3.9087	2.3867	4.1960	2.7784
H11	2.8762	3.8238	2.1724	3.1789	1.0889	2.1871	3.0201	3.9136	2.3867	3.9087		2.3153	1.7560	2.9351
H12	2.8762	3.8238	3.1789	2.1724	2.1871	1.0889	3.9136	3.0201	3.9087	2.3867	2.3153		2.9351	1.7560
H13	3.2594	4.0797	2.1881	3.2164	1.0891	2.2132	2.3597	3.4584	2.7784	4.1960	1.7560	2.9351		2.3890
H14	3.2594	4.0797	3.2164	2.1881	2.2132	1.0891	3.4584	2.3597	4.1960	2.7784	2.9351	1.7560	2.3890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.898	N1	C3	H7	112.753
N1	C3	H9	111.073	N1	C4	C6	102.898
N1	C4	H8	112.753	N1	C4	H10	111.073
H2	N1	C3	112.798	H2	N1	C4	112.798
C3	N1	C4	105.418	C3	C5	C6	104.528
C3	C5	H11	110.311	C3	C5	H13	111.558
C4	C6	C5	104.528	C4	C6	H12	110.311
C4	C6	H14	111.558	C5	C3	H7	109.632
C5	C3	H9	112.847	C5	C6	H12	110.464
C5	C6	H14	112.545	C6	C4	H8	109.632
C6	C4	H10	112.847	C6	C5	H11	110.464
C6	C5	H13	112.545	H7	C3	H9	107.686
H8	C4	H10	107.686	H11	C5	H13	107.464
H12	C6	H14	107.464

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.227
2	H	0.106
3	C	-0.081
4	C	-0.081
5	C	-0.171
6	C	-0.171
7	H	0.054
8	H	0.054
9	H	0.081
10	H	0.081
11	H	0.090
12	H	0.090
13	H	0.088
14	H	0.088

	x	y	z	Total
	-0.835	-0.232	0.000	0.867
CHELPG
AIM
ESP

	x	y	z
x	7.204	-0.087	0.000
y	-0.087	8.192	-0.000
z	0.000	-0.000	8.626

<r²>	109.443
(<r²>)^1/2	10.461

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)