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	-212.581750
Energy at 298.15K	-212.593263
Nuclear repulsion energy	189.756759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3362	2.12
2	A'	3128	3004	66.63
3	A'	3090	2968	14.75
4	A'	3078	2956	42.15
5	A'	2935	2818	151.79
6	A'	1562	1500	0.75
7	A'	1536	1475	2.61
8	A'	1418	1362	4.25
9	A'	1335	1282	0.92
10	A'	1258	1208	1.16
11	A'	1240	1191	6.83
12	A'	1076	1033	0.98
13	A'	1017	977	5.07
14	A'	951	913	4.70
15	A'	906	870	5.02
16	A'	885	849	59.03
17	A'	775	744	26.71
18	A'	584	560	47.67
19	A'	298	286	4.18
20	A"	3108	2985	0.88
21	A"	3083	2961	94.90
22	A"	3071	2949	5.89
23	A"	2929	2812	46.73
24	A"	1543	1482	3.01
25	A"	1516	1456	0.49
26	A"	1456	1398	4.02
27	A"	1344	1291	6.16
28	A"	1322	1270	18.69
29	A"	1261	1211	7.34
30	A"	1212	1164	0.19
31	A"	1146	1100	11.49
32	A"	1117	1072	4.19
33	A"	937	900	0.07
34	A"	881	846	3.30
35	A"	640	615	0.75
36	A"	80	77	0.16

Atom	x (Å)	y (Å)	z (Å)
N1	0.531	-1.101	0.000
H2	0.404	-2.111	0.000
C3	-0.101	-0.470	1.161
C4	-0.101	-0.470	-1.161
C5	-0.101	1.026	0.779
C6	-0.101	1.026	-0.779
H7	-1.142	-0.812	1.325
H8	-1.142	-0.812	-1.325
H9	0.466	-0.680	2.075
H10	0.466	-0.680	-2.075
H11	0.798	1.518	1.161
H12	0.798	1.518	-1.161
H13	-0.966	1.548	1.200
H14	-0.966	1.548	-1.200

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0182	1.4652	1.4652	2.3514	2.3514	2.1531	2.1531	2.1183	2.1183	2.8772	2.8772	3.2706	3.2706
H2	1.0182		2.0735	2.0735	3.2716	3.2716	2.4153	2.4153	2.5214	2.5214	3.8307	3.8307	4.0875	4.0875
C3	1.4652	2.0735		2.3228	1.5437	2.4495	1.1075	2.7174	1.0957	3.2925	2.1813	3.1864	2.1955	3.2240
C4	1.4652	2.0735	2.3228		2.4495	1.5437	2.7174	1.1075	3.2925	1.0957	3.1864	2.1813	3.2240	2.1955
C5	2.3514	3.2716	1.5437	2.4495		1.5573	2.1816	2.9812	2.2166	3.3728	1.0941	2.1941	1.0944	2.2214
C6	2.3514	3.2716	2.4495	1.5437	1.5573		2.9812	2.1816	3.3728	2.2166	2.1941	1.0941	2.2214	1.0944
H7	2.1531	2.4153	1.1075	2.7174	2.1816	2.9812		2.6509	1.7783	3.7635	3.0360	3.9210	2.3701	3.4610
H8	2.1531	2.4153	2.7174	1.1075	2.9812	2.1816	2.6509		3.7635	1.7783	3.9210	3.0360	3.4610	2.3701
H9	2.1183	2.5214	1.0957	3.2925	2.2166	3.3728	1.7783	3.7635		4.1502	2.4035	3.9263	2.7895	4.2119
H10	2.1183	2.5214	3.2925	1.0957	3.3728	2.2166	3.7635	1.7783	4.1502		3.9263	2.4035	4.2119	2.7895
H11	2.8772	3.8307	2.1813	3.1864	1.0941	2.1941	3.0360	3.9210	2.4035	3.9263		2.3226	1.7647	2.9474
H12	2.8772	3.8307	3.1864	2.1813	2.1941	1.0941	3.9210	3.0360	3.9263	2.4035	2.3226		2.9474	1.7647
H13	3.2706	4.0875	2.1955	3.2240	1.0944	2.2214	2.3701	3.4610	2.7895	4.2119	1.7647	2.9474		2.3996
H14	3.2706	4.0875	3.2240	2.1955	2.2214	1.0944	3.4610	2.3701	4.2119	2.7895	2.9474	1.7647	2.3996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.765	N1	C3	H7	112.901
N1	C3	H9	110.794	N1	C4	C6	102.765
N1	C4	H8	112.901	N1	C4	H10	110.794
H2	N1	C3	111.969	H2	N1	C4	111.969
C3	N1	C4	104.873	C3	C5	C6	104.357
C3	C5	H11	110.413	C3	C5	H13	111.519
C4	C6	C5	104.357	C4	C6	H12	110.413
C4	C6	H14	111.519	C5	C3	H7	109.657
C5	C3	H9	113.145	C5	C6	H12	110.473
C5	C6	H14	112.634	C6	C4	H8	109.657
C6	C4	H10	113.145	C6	C5	H11	110.473
C6	C5	H13	112.634	H7	C3	H9	107.639
H8	C4	H10	107.639	H11	C5	H13	107.475
H12	C6	H14	107.475

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B3LYP/6-31G*

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	CHELPG	AIM	ESP
1	N	-0.553	-0.029	-0.024	0.004
2	H	0.292	-0.012	0.010	0.015
3	C	-0.127	0.230	0.326	0.140
4	C	-0.127	-0.029	-0.024	0.004
5	C	-0.271	-0.012	0.010	0.015
6	C	-0.271	0.230	0.326	0.140
7	H	0.109	0.011	0.007	0.043
8	H	0.109	-0.016	0.002	0.019
9	H	0.137	0.010	0.011	-0.060
10	H	0.137	0.011	0.007	0.043
11	H	0.147	-0.016	0.002	0.019
12	H	0.147	0.010	0.011	-0.060
13	H	0.135	-0.719	-1.014	-0.639
14	H	0.135	0.331	0.340	0.314

	x	y	Total
	-0.918	-0.236	0.948
CHELPG	0.920	-0.261	0.956
AIM	-0.369	-0.444	0.578
ESP	0.919	-0.237	0.949

	x	y	z
x	6.323	0.089	0.000
y	0.089	7.065	0.000
z	0.000	0.000	7.542

<r²>	109.470
(<r²>)^1/2	10.463

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)