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	-36.856955
Energy at 298.15K	-36.868684
Nuclear repulsion energy	106.774683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3782	3396	0.60
2	A'	3309	2972	163.66
3	A'	3273	2939	7.53
4	A'	3255	2923	95.01
5	A'	3160	2837	200.03
6	A'	1670	1499	0.65
7	A'	1640	1472	2.73
8	A'	1533	1377	7.15
9	A'	1448	1300	0.97
10	A'	1366	1227	2.08
11	A'	1336	1199	12.96
12	A'	1146	1029	0.37
13	A'	1069	960	6.28
14	A'	1013	910	22.79
15	A'	978	878	47.03
16	A'	957	859	19.27
17	A'	820	736	16.43
18	A'	619	556	39.76
19	A'	309	277	4.96
20	A"	3285	2950	22.60
21	A"	3260	2927	109.18
22	A"	3239	2909	42.19
23	A"	3153	2831	54.35
24	A"	1653	1484	4.53
25	A"	1614	1449	0.42
26	A"	1577	1416	6.79
27	A"	1458	1310	25.01
28	A"	1432	1286	11.38
29	A"	1359	1221	6.28
30	A"	1307	1174	0.04
31	A"	1225	1100	11.61
32	A"	1180	1060	2.02
33	A"	998	896	0.06
34	A"	924	830	2.61
35	A"	672	604	1.05
36	A"	74	66	0.18

Atom	x (Å)	y (Å)	z (Å)
N1	0.537	-1.103	0.000
H2	0.405	-2.100	0.000
C3	-0.093	-0.470	1.161
C4	-0.093	-0.470	-1.161
C5	-0.093	1.029	0.780
C6	-0.093	1.029	-0.780
H7	-1.123	-0.819	1.314
H8	-1.123	-0.819	-1.314
H9	0.470	-0.676	2.070
H10	0.470	-0.676	-2.070
H11	0.805	1.513	1.159
H12	0.805	1.513	-1.159
H13	-0.953	1.551	1.199
H14	-0.953	1.551	-1.199

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0056	1.4649	1.4649	2.3565	2.3565	2.1365	2.1365	2.1144	2.1144	2.8740	2.8740	3.2717	3.2717
H2	1.0056		2.0623	2.0623	3.2634	3.2634	2.3880	2.3880	2.5130	2.5130	3.8155	3.8155	4.0759	4.0759
C3	1.4649	2.0623		2.3213	1.5469	2.4520	1.0985	2.7031	1.0894	3.2858	2.1770	3.1813	2.1965	3.2237
C4	1.4649	2.0623	2.3213		2.4520	1.5469	2.7031	1.0985	3.2858	1.0894	3.1813	2.1770	3.2237	2.1965
C5	2.3565	3.2634	1.5469	2.4520		1.5592	2.1827	2.9768	2.2117	3.3684	1.0888	2.1909	1.0896	2.2196
C6	2.3565	3.2634	2.4520	1.5469	1.5592		2.9768	2.1827	3.3684	2.2117	2.1909	1.0888	2.2196	1.0896
H7	2.1365	2.3880	1.0985	2.7031	2.1827	2.9768		2.6278	1.7696	3.7429	3.0305	3.9084	2.3793	3.4588
H8	2.1365	2.3880	2.7031	1.0985	2.9768	2.1827	2.6278		3.7429	1.7696	3.9084	3.0305	3.4588	2.3793
H9	2.1144	2.5130	1.0894	3.2858	2.2117	3.3684	1.7696	3.7429		4.1397	2.3948	3.9155	2.7830	4.2040
H10	2.1144	2.5130	3.2858	1.0894	3.3684	2.2117	3.7429	1.7696	4.1397		3.9155	2.3948	4.2040	2.7830
H11	2.8740	3.8155	2.1770	3.1813	1.0888	2.1909	3.0305	3.9084	2.3948	3.9155		2.3181	1.7592	2.9418
H12	2.8740	3.8155	3.1813	2.1770	2.1909	1.0888	3.9084	3.0305	3.9155	2.3948	2.3181		2.9418	1.7592
H13	3.2717	4.0759	2.1965	3.2237	1.0896	2.2196	2.3793	3.4588	2.7830	4.2040	1.7592	2.9418		2.3983
H14	3.2717	4.0759	3.2237	2.1965	2.2196	1.0896	3.4588	2.3793	4.2040	2.7830	2.9418	1.7592	2.3983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.936	N1	C3	H7	112.128
N1	C3	H9	110.892	N1	C4	C6	102.936
N1	C4	H8	112.128	N1	C4	H10	110.892
H2	N1	C3	111.837	H2	N1	C4	111.837
C3	N1	C4	104.804	C3	C5	C6	104.260
C3	C5	H11	110.162	C3	C5	H13	111.670
C4	C6	C5	104.260	C4	C6	H12	110.162
C4	C6	H14	111.670	C5	C3	H7	110.040
C5	C3	H9	112.911	C5	C6	H12	110.395
C5	C6	H14	112.646	C6	C4	H8	110.040
C6	C4	H10	112.911	C6	C5	H11	110.395
C6	C5	H13	112.646	H7	C3	H9	107.958
H8	C4	H10	107.958	H11	C5	H13	107.715
H12	C6	H14	107.715

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: HF/CEP-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	N	-0.443
2	H	0.288
3	C	-0.168
4	C	-0.168
5	C	-0.181
6	C	-0.181
7	H	0.062
8	H	0.062
9	H	0.155
10	H	0.155
11	H	0.094
12	H	0.094
13	H	0.116
14	H	0.116

	x	y	z	Total
	-1.255	-0.209	0.000	1.272
CHELPG
AIM
ESP

	x	y	z
x	5.723	0.090	0.000
y	0.090	6.975	0.000
z	0.000	0.000	7.184

<r²>	93.438
(<r²>)^1/2	9.666

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)