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	-212.604682
Energy at 298.15K	-212.616202
Nuclear repulsion energy	189.638443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3415	0.18
2	A'	3120	3008	64.18
3	A'	3085	2974	7.35
4	A'	3071	2961	49.98
5	A'	2929	2824	172.54
6	A'	1536	1481	0.51
7	A'	1511	1457	4.76
8	A'	1395	1345	2.39
9	A'	1319	1272	1.56
10	A'	1247	1202	1.43
11	A'	1224	1180	6.47
12	A'	1065	1027	0.51
13	A'	1001	965	3.27
14	A'	941	907	7.90
15	A'	898	866	2.16
16	A'	868	837	60.80
17	A'	767	740	34.02
18	A'	580	560	57.49
19	A'	298	287	4.59
20	A"	3100	2989	1.79
21	A"	3079	2969	82.69
22	A"	3062	2952	16.94
23	A"	2925	2820	54.78
24	A"	1518	1463	0.70
25	A"	1492	1439	0.74
26	A"	1437	1386	8.54
27	A"	1328	1281	4.14
28	A"	1310	1263	20.28
29	A"	1247	1202	5.09
30	A"	1202	1159	0.35
31	A"	1135	1094	10.92
32	A"	1106	1067	4.10
33	A"	930	897	0.27
34	A"	874	843	3.19
35	A"	638	615	0.93
36	A"	90	87	0.11

Atom	x (Å)	y (Å)	z (Å)
N1	0.524	-1.105	0.000
H2	0.418	-2.116	0.000
C3	-0.100	-0.468	1.165
C4	-0.100	-0.468	-1.165
C5	-0.100	1.026	0.779
C6	-0.100	1.026	-0.779
H7	-1.140	-0.812	1.328
H8	-1.140	-0.812	-1.328
H9	0.470	-0.678	2.075
H10	0.470	-0.678	-2.075
H11	0.799	1.518	1.162
H12	0.799	1.518	-1.162
H13	-0.965	1.549	1.198
H14	-0.965	1.549	-1.198

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0162	1.4668	1.4668	2.3536	2.3536	2.1486	2.1486	2.1191	2.1191	2.8820	2.8820	3.2708	3.2708
H2	1.0162		2.0829	2.0829	3.2785	3.2785	2.4267	2.4267	2.5248	2.5248	3.8339	3.8339	4.0964	4.0964
C3	1.4668	2.0829		2.3297	1.5439	2.4524	1.1066	2.7227	1.0947	3.2965	2.1806	3.1887	2.1955	3.2256
C4	1.4668	2.0829	2.3297		2.4524	1.5439	2.7227	1.1066	3.2965	1.0947	3.1887	2.1806	3.2256	2.1955
C5	2.3536	3.2785	1.5439	2.4524		1.5583	2.1822	2.9835	2.2162	3.3732	1.0938	2.1948	1.0941	2.2209
C6	2.3536	3.2785	2.4524	1.5439	1.5583		2.9835	2.1822	3.3732	2.2162	2.1948	1.0938	2.2209	1.0941
H7	2.1486	2.4267	1.1066	2.7227	2.1822	2.9835		2.6564	1.7798	3.7672	3.0356	3.9226	2.3713	3.4627
H8	2.1486	2.4267	2.7227	1.1066	2.9835	2.1822	2.6564		3.7672	1.7798	3.9226	3.0356	3.4627	2.3713
H9	2.1191	2.5248	1.0947	3.2965	2.2162	3.3732	1.7798	3.7672		4.1501	2.4013	3.9254	2.7913	4.2118
H10	2.1191	2.5248	3.2965	1.0947	3.3732	2.2162	3.7672	1.7798	4.1501		3.9254	2.4013	4.2118	2.7913
H11	2.8820	3.8339	2.1806	3.1887	1.0938	2.1948	3.0356	3.9226	2.4013	3.9254		2.3234	1.7647	2.9467
H12	2.8820	3.8339	3.1887	2.1806	2.1948	1.0938	3.9226	3.0356	3.9254	2.4013	2.3234		2.9467	1.7647
H13	3.2708	4.0964	2.1955	3.2256	1.0941	2.2209	2.3713	3.4627	2.7913	4.2118	1.7647	2.9467		2.3970
H14	3.2708	4.0964	3.2256	2.1955	2.2209	1.0941	3.4627	2.3713	4.2118	2.7913	2.9467	1.7647	2.3970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.812	N1	C3	H7	112.458
N1	C3	H9	110.808	N1	C4	C6	102.812
N1	C4	H8	112.458	N1	C4	H10	110.808
H2	N1	C3	112.783	H2	N1	C4	112.783
C3	N1	C4	105.148	C3	C5	C6	104.467
C3	C5	H11	110.356	C3	C5	H13	111.520
C4	C6	C5	104.467	C4	C6	H12	110.356
C4	C6	H14	111.520	C5	C3	H7	109.732
C5	C3	H9	113.162	C5	C6	H12	110.472
C5	C6	H14	112.535	C6	C4	H8	109.732
C6	C4	H10	113.162	C6	C5	H11	110.472
C6	C5	H13	112.535	H7	C3	H9	107.903
H8	C4	H10	107.903	H11	C5	H13	107.520
H12	C6	H14	107.520

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B3LYP/6-31+G**

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	ESP
1	N	-0.387	-0.006
2	H	0.282	0.011
3	C	-0.267	0.186
4	C	-0.267	-0.006
5	C	-0.224	0.011
6	C	-0.224	0.186
7	H	0.122	0.035
8	H	0.122	0.007
9	H	0.134	-0.037
10	H	0.134	0.035
11	H	0.150	0.007
12	H	0.150	-0.037
13	H	0.139	-0.741
14	H	0.139	0.347

	x	y	z	Total
	-1.019	-0.195	0.000	1.038
CHELPG
AIM
ESP	1.002	-0.208	0.000	1.024

	x	y	z
x	7.505	0.121	0.000
y	0.121	8.031	0.000
z	0.000	0.000	8.519

<r²>	110.173
(<r²>)^1/2	10.496

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)