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	-212.658738
Energy at 298.15K	-212.670274
HF Energy	-212.658738
Nuclear repulsion energy	190.079876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3406	0.13
2	A'	3111	3003	62.88
3	A'	3076	2970	11.26
4	A'	3064	2958	43.83
5	A'	2923	2822	156.17
6	A'	1537	1484	0.54
7	A'	1512	1459	5.14
8	A'	1398	1350	0.80
9	A'	1319	1274	1.62
10	A'	1247	1204	1.28
11	A'	1228	1185	6.63
12	A'	1065	1028	0.65
13	A'	1003	969	3.61
14	A'	940	907	6.57
15	A'	898	867	2.58
16	A'	867	837	54.56
17	A'	766	739	33.20
18	A'	582	561	56.25
19	A'	298	287	4.83
20	A"	3090	2983	1.61
21	A"	3069	2963	90.47
22	A"	3056	2951	8.15
23	A"	2919	2818	48.53
24	A"	1519	1466	0.41
25	A"	1493	1442	0.80
26	A"	1441	1391	7.27
27	A"	1331	1285	1.65
28	A"	1310	1264	21.87
29	A"	1251	1208	4.95
30	A"	1204	1162	0.10
31	A"	1134	1095	10.16
32	A"	1104	1066	6.29
33	A"	928	896	0.24
34	A"	875	845	3.20
35	A"	641	619	1.01
36	A"	86	83	0.11

Atom	x (Å)	y (Å)	z (Å)
N1	0.514	-1.107	0.000
H2	0.407	-2.114	0.000
C3	-0.099	-0.467	1.165
C4	-0.099	-0.467	-1.165
C5	-0.099	1.025	0.778
C6	-0.099	1.025	-0.778
H7	-1.134	-0.805	1.339
H8	-1.134	-0.805	-1.339
H9	0.475	-0.669	2.071
H10	0.475	-0.669	-2.071
H11	0.798	1.514	1.158
H12	0.798	1.514	-1.158
H13	-0.960	1.547	1.196
H14	-0.960	1.547	-1.196

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0128	1.4635	1.4635	2.3505	2.3505	2.1451	2.1451	2.1176	2.1176	2.8799	2.8799	3.2629	3.2629
H2	1.0128		2.0800	2.0800	3.2732	3.2732	2.4259	2.4259	2.5266	2.5266	3.8289	3.8289	4.0869	4.0869
C3	1.4635	2.0800		2.3294	1.5409	2.4489	1.1031	2.7304	1.0918	3.2927	2.1745	3.1820	2.1902	3.2203
C4	1.4635	2.0800	2.3294		2.4489	1.5409	2.7304	1.1031	3.2927	1.0918	3.1820	2.1745	3.2203	2.1902
C5	2.3505	3.2732	1.5409	2.4489		1.5553	2.1757	2.9831	2.2073	3.3638	1.0903	2.1890	1.0905	2.2159
C6	2.3505	3.2732	2.4489	1.5409	1.5553		2.9831	2.1757	3.3638	2.2073	2.1890	1.0903	2.2159	1.0905
H7	2.1451	2.4259	1.1031	2.7304	2.1757	2.9831		2.6781	1.7730	3.7734	3.0237	3.9175	2.3620	3.4622
H8	2.1451	2.4259	2.7304	1.1031	2.9831	2.1757	2.6781		3.7734	1.7730	3.9175	3.0237	3.4622	2.3620
H9	2.1176	2.5266	1.0918	3.2927	2.2073	3.3638	1.7730	3.7734		4.1428	2.3886	3.9119	2.7809	4.2007
H10	2.1176	2.5266	3.2927	1.0918	3.3638	2.2073	3.7734	1.7730	4.1428		3.9119	2.3886	4.2007	2.7809
H11	2.8799	3.8289	2.1745	3.1820	1.0903	2.1890	3.0237	3.9175	2.3886	3.9119		2.3167	1.7584	2.9385
H12	2.8799	3.8289	3.1820	2.1745	2.1890	1.0903	3.9175	3.0237	3.9119	2.3886	2.3167		2.9385	1.7584
H13	3.2629	4.0869	2.1902	3.2203	1.0905	2.2159	2.3620	3.4622	2.7809	4.2007	1.7584	2.9385		2.3927
H14	3.2629	4.0869	3.2203	2.1902	2.2159	1.0905	3.4622	2.3620	4.2007	2.7809	2.9385	1.7584	2.3927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.921	N1	C3	H7	112.638
N1	C3	H9	111.097	N1	C4	C6	102.921
N1	C4	H8	112.638	N1	C4	H10	111.097
H2	N1	C3	113.014	H2	N1	C4	113.014
C3	N1	C4	105.461	C3	C5	C6	104.547
C3	C5	H11	110.295	C3	C5	H13	111.528
C4	C6	C5	104.547	C4	C6	H12	110.295
C4	C6	H14	111.528	C5	C3	H7	109.632
C5	C3	H9	112.831	C5	C6	H12	110.438
C5	C6	H14	112.580	C6	C4	H8	109.632
C6	C4	H10	112.831	C6	C5	H11	110.438
C6	C5	H13	112.580	H7	C3	H9	107.762
H8	C4	H10	107.762	H11	C5	H13	107.480
H12	C6	H14	107.480

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B3LYP/TZVP

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	-0.305
2	H	0.199
3	C	-0.185
4	C	-0.185
5	C	-0.218
6	C	-0.218
7	H	0.099
8	H	0.099
9	H	0.121
10	H	0.121
11	H	0.123
12	H	0.123
13	H	0.112
14	H	0.112

	x	y	z	Total
	-0.958	-0.213	0.000	0.981
CHELPG
AIM
ESP

	x	y	z
x	7.245	-0.062	0.000
y	-0.062	8.103	0.000
z	0.000	0.000	8.570

<r²>	109.656
(<r²>)^1/2	10.472

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)