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	-286.558856
Energy at 298.15K	-286.568168
HF Energy	-286.558856
Nuclear repulsion energy	239.083542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3573	3523	19.13
2	A	3073	3030	21.79
3	A	3060	3017	24.71
4	A	3020	2978	57.47
5	A	3006	2964	13.81
6	A	2997	2955	16.95
7	A	2937	2896	74.83
8	A	1755	1730	421.68
9	A	1506	1485	3.32
10	A	1470	1449	5.29
11	A	1441	1421	3.41
12	A	1409	1389	23.97
13	A	1336	1317	7.05
14	A	1306	1288	8.30
15	A	1268	1251	9.85
16	A	1235	1218	52.96
17	A	1213	1196	59.18
18	A	1181	1164	1.10
19	A	1163	1147	3.40
20	A	1070	1055	0.60
21	A	1049	1034	16.10
22	A	982	968	11.28
23	A	901	888	0.73
24	A	889	877	1.53
25	A	866	854	5.17
26	A	792	781	5.09
27	A	679	670	5.64
28	A	621	612	14.88
29	A	554	546	32.76
30	A	476	469	55.17
31	A	455	449	11.84
32	A	187	184	3.38
33	A	135	133	0.80

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	-1.096	-0.080
C2	0.908	0.003	-0.008
C3	-0.011	1.223	0.138
C4	-1.414	0.693	-0.189
C5	-1.327	-0.816	0.135
O6	2.126	-0.011	-0.039
H7	0.480	-2.023	-0.023
H8	0.069	1.570	1.175
H9	0.328	2.035	-0.507
H10	-2.212	1.185	0.371
H11	-1.621	0.821	-1.256
H12	-1.624	-1.019	1.175
H13	-1.959	-1.421	-0.522

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3743	2.3309	2.3368	1.4557	2.3113	1.0090	2.9472	3.1691	3.2687	2.8231	2.1221	2.1166
C2	1.3743		1.5341	2.4291	2.3840	1.2184	2.0704	2.1359	2.1713	3.3579	2.9362	2.9757	3.2417
C3	2.3309	1.5341		1.5353	2.4262	2.4732	3.2864	1.0968	1.0913	2.2141	2.1672	2.9502	3.3496
C4	2.3368	2.4291	1.5353		1.5453	3.6122	3.3152	2.1978	2.2220	1.0921	1.0942	2.1988	2.2082
C5	1.4557	2.3840	2.4262	1.5453		3.5493	2.1787	2.9534	3.3579	2.2002	2.1680	1.1004	1.0945
O6	2.3113	1.2184	2.4732	3.6122	3.5493		2.5995	2.8644	2.7632	4.5183	4.0263	4.0683	4.3480
H7	1.0090	2.0704	3.2864	3.3152	2.1787	2.5995		3.8101	4.0893	4.2062	3.7447	2.6210	2.5610
H8	2.9472	2.1359	1.0968	2.1978	2.9534	2.8644	3.8101		1.7646	2.4492	3.0539	3.0938	3.9926
H9	3.1691	2.1713	1.0913	2.2220	3.3579	2.7632	4.0893	1.7646		2.8191	2.4149	3.9959	4.1439
H10	3.2687	3.3579	2.2141	1.0921	2.2002	4.5183	4.2062	2.4492	2.8191		1.7687	2.4184	2.7663
H11	2.8231	2.9362	2.1672	1.0942	2.1680	4.0263	3.7447	3.0539	2.4149	1.7687		3.0487	2.3833
H12	2.1221	2.9757	2.9502	2.1988	1.1004	4.0683	2.6210	3.0938	3.9959	2.4184	3.0487		1.7758
H13	2.1166	3.2417	3.3496	2.2082	1.0945	4.3480	2.5610	3.9926	4.1439	2.7663	2.3833	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.543	N1	C2	O6	125.835
N1	C5	C4	102.242	N1	C5	H12	111.416
N1	C5	H13	111.465	C2	N1	C5	114.535
C2	N1	H7	119.710	C2	C3	C4	104.597
C2	C3	H8	107.373	C2	C3	H9	110.675
C3	C2	O6	127.619	C3	C4	C5	103.840
C3	C4	H10	113.915	C3	C4	H11	109.754
C4	C3	H8	111.944	C4	C3	H9	114.600
C4	C5	H12	111.258	C4	C5	H13	112.489
C5	N1	H7	123.496	C5	C4	H10	112.206
C5	C4	H11	109.062	H8	C3	H9	107.450
H10	C4	H11	107.961	H12	C5	H13	107.972

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

using model chemistry: B97D3/cc-pVTZ

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	-0.092
2	C	0.145
3	C	-0.140
4	C	-0.141
5	C	-0.056
6	O	-0.315
7	H	0.133
8	H	0.086
9	H	0.087
10	H	0.077
11	H	0.079
12	H	0.064
13	H	0.074

	x	y	z	Total
	-3.873	-0.686	0.324	3.946
CHELPG
AIM
ESP

	x	y	z
x	9.730	0.401	-0.078
y	0.401	8.643	0.029
z	-0.078	0.029	6.409

<r²>	146.721
(<r²>)^1/2	12.113

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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