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	-37.857998
Energy at 298.15K	-37.869415
Nuclear repulsion energy	105.418113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3415	4.49
2	A'	3088	3010	114.86
3	A'	3052	2974	7.80
4	A'	3027	2950	76.41
5	A'	2880	2807	213.60
6	A'	1545	1506	0.49
7	A'	1525	1486	5.84
8	A'	1388	1352	1.28
9	A'	1312	1279	2.03
10	A'	1231	1200	0.25
11	A'	1215	1184	5.90
12	A'	1073	1046	0.53
13	A'	995	970	2.85
14	A'	933	910	6.51
15	A'	888	865	1.24
16	A'	827	806	27.05
17	A'	728	709	54.13
18	A'	543	529	116.29
19	A'	266	259	4.92
20	A"	3063	2985	10.96
21	A"	3043	2966	95.66
22	A"	3013	2936	32.33
23	A"	2872	2799	75.11
24	A"	1529	1490	0.39
25	A"	1511	1472	1.30
26	A"	1438	1402	4.80
27	A"	1330	1296	0.05
28	A"	1305	1272	29.65
29	A"	1246	1214	6.74
30	A"	1193	1163	0.09
31	A"	1136	1108	14.40
32	A"	1116	1087	5.16
33	A"	930	906	0.75
34	A"	874	851	3.44
35	A"	639	622	1.28
36	A"	66	64	0.17

Atom	x (Å)	y (Å)	z (Å)
N1	0.501	-1.127	0.000
H2	0.473	-2.147	0.000
C3	-0.099	-0.470	1.192
C4	-0.099	-0.470	-1.192
C5	-0.099	1.037	0.788
C6	-0.099	1.037	-0.788
H7	-1.138	-0.808	1.390
H8	-1.138	-0.808	-1.390
H9	0.499	-0.670	2.089
H10	0.499	-0.670	-2.089
H11	0.803	1.532	1.168
H12	0.803	1.532	-1.168
H13	-0.968	1.563	1.204
H14	-0.968	1.563	-1.204

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0197	1.4870	1.4870	2.3804	2.3804	2.1726	2.1726	2.1389	2.1389	2.9204	2.9204	3.2927	3.2927
H2	1.0197		2.1346	2.1346	3.3295	3.3295	2.5137	2.5137	2.5586	2.5586	3.8740	3.8740	4.1572	4.1572
C3	1.4870	2.1346		2.3834	1.5611	2.4884	1.1107	2.8033	1.0969	3.3411	2.1964	3.2236	2.2110	3.2599
C4	1.4870	2.1346	2.3834		2.4884	1.5611	2.8033	1.1107	3.3411	1.0969	3.2236	2.1964	3.2599	2.2110
C5	2.3804	3.3295	1.5611	2.4884		1.5755	2.2019	3.0377	2.2288	3.3987	1.0963	2.2096	1.0972	2.2355
C6	2.3804	3.3295	2.4884	1.5611	1.5755		3.0377	2.2019	3.3987	2.2288	2.2096	1.0963	2.2355	1.0972
H7	2.1726	2.5137	1.1107	2.8033	2.2019	3.0377		2.7796	1.7859	3.8477	3.0484	3.9731	2.3839	3.5179
H8	2.1726	2.5137	2.8033	1.1107	3.0377	2.2019	2.7796		3.8477	1.7859	3.9731	3.0484	3.5179	2.3839
H9	2.1389	2.5586	1.0969	3.3411	2.2288	3.3987	1.7859	3.8477		4.1788	2.4066	3.9437	2.8143	4.2405
H10	2.1389	2.5586	3.3411	1.0969	3.3987	2.2288	3.8477	1.7859	4.1788		3.9437	2.4066	4.2405	2.8143
H11	2.9204	3.8740	2.1964	3.2236	1.0963	2.2096	3.0484	3.9731	2.4066	3.9437		2.3359	1.7709	2.9598
H12	2.9204	3.8740	3.2236	2.1964	2.2096	1.0963	3.9731	3.0484	3.9437	2.4066	2.3359		2.9598	1.7709
H13	3.2927	4.1572	2.2110	3.2599	1.0972	2.2355	2.3839	3.5179	2.8143	4.2405	1.7709	2.9598		2.4078
H14	3.2927	4.1572	3.2599	2.2110	2.2355	1.0972	3.5179	2.3839	4.2405	2.8143	2.9598	1.7709	2.4078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.670	N1	C3	H7	112.712
N1	C3	H9	110.838	N1	C4	C6	102.670
N1	C4	H8	112.712	N1	C4	H10	110.838
H2	N1	C3	115.496	H2	N1	C4	115.496
C3	N1	C4	106.531	C3	C5	C6	104.997
C3	C5	H11	110.256	C3	C5	H13	111.360
C4	C6	C5	104.997	C4	C6	H12	110.256
C4	C6	H14	111.360	C5	C3	H7	109.853
C5	C3	H9	112.806	C5	C6	H12	110.290
C5	C6	H14	112.288	C6	C4	H8	109.853
C6	C4	H10	112.806	C6	C5	H11	110.290
C6	C5	H13	112.288	H7	C3	H9	107.987
H8	C4	H10	107.987	H11	C5	H13	107.671
H12	C6	H14	107.671

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B3LYP/CEP-121G

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	-0.348
2	H	0.252
3	C	-0.217
4	C	-0.217
5	C	-0.245
6	C	-0.245
7	H	0.107
8	H	0.107
9	H	0.138
10	H	0.138
11	H	0.141
12	H	0.141
13	H	0.124
14	H	0.124

	x	y	z	Total
	-0.977	-0.275	0.000	1.015
CHELPG
AIM
ESP

	x	y	z
x	7.078	0.117	0.000
y	0.117	7.820	0.000
z	0.000	0.000	8.420

<r²>	95.754
(<r²>)^1/2	9.785

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)