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	-286.583386
Energy at 298.15K	-286.592859
Nuclear repulsion energy	240.143718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3663	3510	35.47
2	A	3162	3030	12.41
3	A	3151	3019	16.79
4	A	3107	2978	42.73
5	A	3088	2959	13.69
6	A	3080	2951	11.99
7	A	3018	2892	68.41
8	A	1863	1785	447.35
9	A	1518	1454	5.22
10	A	1480	1418	24.05
11	A	1457	1396	30.57
12	A	1441	1381	13.09
13	A	1374	1316	13.08
14	A	1343	1287	24.61
15	A	1310	1256	44.87
16	A	1266	1213	39.16
17	A	1244	1192	3.51
18	A	1215	1164	1.67
19	A	1180	1131	4.09
20	A	1101	1055	13.73
21	A	1084	1039	1.72
22	A	1019	976	10.90
23	A	943	903	0.29
24	A	912	874	2.23
25	A	903	866	2.55
26	A	824	789	5.69
27	A	699	670	8.51
28	A	642	615	18.54
29	A	568	544	36.57
30	A	494	474	59.82
31	A	472	453	11.06
32	A	204	195	3.98
33	A	144	138	1.15

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	-1.090	-0.083
C2	0.901	0.003	-0.008
C3	-0.011	1.215	0.145
C4	-1.402	0.688	-0.199
C5	-1.318	-0.808	0.141
O6	2.113	-0.013	-0.042
H7	0.481	-2.018	-0.023
H8	0.062	1.548	1.194
H9	0.338	2.043	-0.483
H10	-2.216	1.191	0.338
H11	-1.588	0.803	-1.277
H12	-1.613	-1.000	1.189
H13	-1.963	-1.421	-0.504

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3682	2.3188	2.3189	1.4454	2.2995	1.0111	2.9306	3.1694	3.2654	2.7926	2.1209	2.1140
C2	1.3682		1.5244	2.4100	2.3669	1.2126	2.0639	2.1294	2.1689	3.3537	2.9055	2.9597	3.2369
C3	2.3188	1.5244		1.5273	2.4087	2.4602	3.2744	1.1021	1.0964	2.2141	2.1631	2.9268	3.3446
C4	2.3189	2.4100	1.5273		1.5360	3.5874	3.3007	2.1956	2.2239	1.0972	1.0999	2.1958	2.2037
C5	1.4454	2.3669	2.4087	1.5360		3.5263	2.1739	2.9255	3.3555	2.2002	2.1630	1.1059	1.0995
O6	2.2995	1.2126	2.4602	3.5874	3.5263		2.5851	2.8580	2.7519	4.5094	3.9857	4.0461	4.3372
H7	1.0111	2.0639	3.2744	3.3007	2.1739	2.5851		3.7903	4.0892	4.2071	3.7158	2.6245	2.5612
H8	2.9306	2.1294	1.1021	2.1956	2.9255	2.8580	3.7903		1.7705	2.4595	3.0622	3.0489	3.9744
H9	3.1694	2.1689	1.0964	2.2239	3.3555	2.7519	4.0892	1.7705		2.8150	2.4238	3.9833	4.1592
H10	3.2654	3.3537	2.2141	1.0972	2.2002	4.5094	4.2071	2.4595	2.8150		1.7751	2.4274	2.7562
H11	2.7926	2.9055	2.1631	1.0999	2.1630	3.9857	3.7158	3.0622	2.4238	1.7751		3.0554	2.3848
H12	2.1209	2.9597	2.9268	2.1958	1.1059	4.0461	2.6245	3.0489	3.9833	2.4274	3.0554		1.7796
H13	2.1140	3.2369	3.3446	2.2037	1.0995	4.3372	2.5612	3.9744	4.1592	2.7562	2.3848	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.447	N1	C2	O6	125.891
N1	C5	C4	102.072	N1	C5	H12	111.777
N1	C5	H13	111.617	C2	N1	C5	114.516
C2	N1	H7	119.570	C2	C3	C4	104.317
C2	C3	H8	107.239	C2	C3	H9	110.635
C3	C2	O6	127.654	C3	C4	C5	103.684
C3	C4	H10	114.049	C3	C4	H11	109.779
C4	C3	H8	112.226	C4	C3	H9	114.913
C4	C5	H12	111.396	C4	C5	H13	112.422
C5	N1	H7	123.522	C5	C4	H10	112.273
C5	C4	H11	109.170	H8	C3	H9	107.281
H10	C4	H11	107.791	H12	C5	H13	107.594

All results from a given calculation for C₄H₇NO (2-Pyrrolidinone)

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.195
2	C	0.154
3	C	-0.078
4	C	-0.084
5	C	0.068
6	O	-0.280
7	H	0.100
8	H	0.069
9	H	0.061
10	H	0.040
11	H	0.055
12	H	0.045
13	H	0.046

	x	y	z	Total
	-3.741	-0.682	0.351	3.819
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	143.847
(<r²>)^1/2	11.994

All results from a given calculation for C4H7NO (2-Pyrrolidinone)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₇NO (2-Pyrrolidinone)