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	-286.555888
Energy at 298.15K	-286.565205
HF Energy	-286.555888
Nuclear repulsion energy	238.856161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3574	3522	22.37
2	A	3077	3033	20.54
3	A	3064	3020	24.49
4	A	3026	2982	53.50
5	A	3010	2967	16.79
6	A	3000	2957	15.47
7	A	2943	2901	74.75
8	A	1749	1724	454.36
9	A	1508	1486	3.07
10	A	1474	1453	6.43
11	A	1445	1424	3.92
12	A	1410	1390	23.30
13	A	1339	1319	7.34
14	A	1310	1292	7.54
15	A	1273	1254	8.35
16	A	1236	1219	50.68
17	A	1212	1195	69.70
18	A	1184	1167	1.17
19	A	1166	1149	3.28
20	A	1072	1057	0.66
21	A	1048	1033	16.72
22	A	982	968	12.15
23	A	901	888	0.66
24	A	891	878	1.85
25	A	867	855	5.27
26	A	793	781	5.35
27	A	680	671	6.12
28	A	621	612	16.00
29	A	553	545	37.39
30	A	477	470	61.64
31	A	457	450	13.35
32	A	190	187	4.06
33	A	137	135	0.87

Atom	x (Å)	y (Å)	z (Å)
N1	0.086	-1.098	-0.079
C2	0.908	0.002	-0.008
C3	-0.011	1.223	0.140
C4	-1.415	0.693	-0.191
C5	-1.329	-0.816	0.135
O6	2.128	-0.010	-0.040
H7	0.480	-2.027	-0.026
H8	0.067	1.568	1.180
H9	0.330	2.037	-0.504
H10	-2.215	1.187	0.367
H11	-1.618	0.821	-1.260
H12	-1.624	-1.017	1.177
H13	-1.960	-1.423	-0.522

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3750	2.3331	2.3393	1.4582	2.3137	1.0104	2.9477	3.1726	3.2727	2.8249	2.1232	2.1185
C2	1.3750		1.5355	2.4304	2.3860	1.2201	2.0736	2.1378	2.1727	3.3610	2.9360	2.9759	3.2438
C3	2.3331	1.5355		1.5365	2.4275	2.4756	3.2908	1.0978	1.0923	2.2155	2.1691	2.9487	3.3526
C4	2.3393	2.4304	1.5365		1.5464	3.6149	3.3189	2.1996	2.2238	1.0932	1.0953	2.2003	2.2106
C5	1.4582	2.3860	2.4275	1.5464		3.5534	2.1824	2.9527	3.3609	2.2021	2.1701	1.1014	1.0954
O6	2.3137	1.2201	2.4756	3.6149	3.5534		2.6043	2.8682	2.7639	4.5228	4.0263	4.0709	4.3519
H7	1.0104	2.0736	3.2908	3.3189	2.1824	2.6043		3.8136	4.0943	4.2120	3.7462	2.6254	2.5617
H8	2.9477	2.1378	1.0978	2.1996	2.9527	2.8682	3.8136		1.7674	2.4514	3.0574	3.0886	3.9937
H9	3.1726	2.1727	1.0923	2.2238	3.3609	2.7639	4.0943	1.7674		2.8203	2.4174	3.9960	4.1491
H10	3.2727	3.3610	2.2155	1.0932	2.2021	4.5228	4.2120	2.4514	2.8203		1.7710	2.4210	2.7692
H11	2.8249	2.9360	2.1691	1.0953	2.1701	4.0263	3.7462	3.0574	2.4174	1.7710		3.0523	2.3870
H12	2.1232	2.9759	2.9487	2.2003	1.1014	4.0709	2.6254	3.0886	3.9960	2.4210	3.0523		1.7790
H13	2.1185	3.2438	3.3526	2.2106	1.0954	4.3519	2.5617	3.9937	4.1491	2.7692	2.3870	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.437	N1	C2	O6	126.037
N1	C5	C4	102.217	N1	C5	H12	111.339
N1	C5	H13	111.326	C2	N1	C5	114.703
C2	N1	H7	119.973	C2	C3	C4	104.590
C2	C3	H8	107.385	C2	C3	H9	110.403
C3	C2	O6	127.520	C3	C4	C5	103.891
C3	C4	H10	113.739	C3	C4	H11	109.883
C4	C3	H8	112.160	C4	C3	H9	114.489
C4	C5	H12	111.291	C4	C5	H13	112.484
C5	N1	H7	123.242	C5	C4	H10	111.923
C5	C4	H11	109.276	H8	C3	H9	107.603
H10	C4	H11	108.043	H12	C5	H13	108.165

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

using model chemistry: B97D3/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	-0.200
2	C	0.087
3	C	-0.173
4	C	-0.238
5	C	-0.161
6	O	-0.310
7	H	0.234
8	H	0.131
9	H	0.137
10	H	0.122
11	H	0.131
12	H	0.117
13	H	0.123

	x	y	z	Total
	-4.067	-0.662	0.358	4.137
CHELPG
AIM
ESP

	x	y	z
x	9.798	0.449	-0.088
y	0.449	8.531	0.041
z	-0.088	0.041	6.438

<r²>	147.092
(<r²>)^1/2	12.128

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

using model chemistry: B97D3/TZVP

States and conformations

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