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	-286.740323
Energy at 298.15K	-286.749752
Nuclear repulsion energy	239.807856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3507	29.24
2	A	3116	3012	16.81
3	A	3103	2999	20.92
4	A	3068	2965	48.65
5	A	3054	2952	12.50
6	A	3044	2943	12.39
7	A	2991	2891	64.71
8	A	1797	1737	461.09
9	A	1541	1489	3.20
10	A	1503	1453	6.56
11	A	1474	1424	3.57
12	A	1448	1399	31.46
13	A	1370	1325	7.13
14	A	1337	1292	10.39
15	A	1303	1260	15.48
16	A	1270	1227	85.78
17	A	1245	1204	28.01
18	A	1212	1172	0.85
19	A	1190	1150	4.00
20	A	1096	1059	0.36
21	A	1073	1037	16.45
22	A	1002	969	11.44
23	A	919	889	0.94
24	A	908	878	1.70
25	A	886	857	5.29
26	A	813	786	4.81
27	A	694	671	5.77
28	A	639	618	18.50
29	A	572	552	34.57
30	A	488	472	58.74
31	A	468	452	12.37
32	A	188	182	3.50
33	A	142	137	0.73

Atom	x (Å)	y (Å)	z (Å)
N1	0.088	-1.093	-0.075
C2	0.904	0.001	-0.007
C3	-0.006	1.220	0.134
C4	-1.412	0.693	-0.183
C5	-1.324	-0.815	0.130
O6	2.116	-0.012	-0.039
H7	0.484	-2.017	-0.028
H8	0.080	1.577	1.163
H9	0.331	2.023	-0.518
H10	-2.200	1.181	0.386
H11	-1.630	0.830	-1.242
H12	-1.630	-1.028	1.160
H13	-1.949	-1.413	-0.534

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3675	2.3252	2.3344	1.4534	2.2994	1.0064	2.9441	3.1568	3.2591	2.8302	2.1169	2.1115
C2	1.3675		1.5280	2.4229	2.3770	1.2127	2.0620	2.1288	2.1623	3.3441	2.9384	2.9739	3.2274
C3	2.3252	1.5280		1.5339	2.4249	2.4604	3.2786	1.0926	1.0874	2.2085	2.1640	2.9572	3.3396
C4	2.3344	2.4229	1.5339		1.5427	3.6003	3.3107	2.1952	2.2174	1.0881	1.0901	2.1939	2.2014
C5	1.4534	2.3770	2.4249	1.5427		3.5370	2.1769	2.9606	3.3486	2.1955	2.1637	1.0956	1.0901
O6	2.2994	1.2127	2.4604	3.6003	3.5370		2.5860	2.8486	2.7487	4.4984	4.0239	4.0627	4.3281
H7	1.0064	2.0620	3.2786	3.3107	2.1769	2.5860		3.8085	4.0725	4.1962	3.7481	2.6191	2.5570
H8	2.9441	2.1288	1.0926	2.1952	2.9606	2.8486	3.8085		1.7567	2.4417	3.0445	3.1169	3.9925
H9	3.1568	2.1623	1.0874	2.2174	3.3486	2.7487	4.0725	1.7567		2.8161	2.4071	3.9961	4.1232
H10	3.2591	3.3441	2.2085	1.0881	2.1955	4.4984	4.1962	2.4417	2.8161		1.7599	2.4099	2.7641
H11	2.8302	2.9384	2.1640	1.0901	2.1637	4.0239	3.7481	3.0445	2.4071	1.7599		3.0367	2.3731
H12	2.1169	2.9739	2.9572	2.1939	1.0956	4.0627	2.6191	3.1169	3.9961	2.4099	3.0367		1.7665
H13	2.1115	3.2274	3.3396	2.2014	1.0901	4.3281	2.5570	3.9925	4.1232	2.7641	2.3731	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.711	N1	C2	O6	125.940
N1	C5	C4	102.326	N1	C5	H12	111.530
N1	C5	H13	111.432	C2	N1	C5	114.811
C2	N1	H7	119.833	C2	C3	C4	104.618
C2	C3	H8	107.483	C2	C3	H9	110.392
C3	C2	O6	127.344	C3	C4	C5	104.032
C3	C4	H10	113.681	C3	C4	H11	109.959
C4	C3	H8	112.311	C4	C3	H9	114.466
C4	C5	H12	111.393	C4	C5	H13	112.333
C5	N1	H7	123.475	C5	C4	H10	111.978
C5	C4	H11	109.334	H8	C3	H9	107.377
H10	C4	H11	107.792	H12	C5	H13	107.843

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

using model chemistry: B3LYP/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	ESP
1	N	-0.134	-0.672
2	C	0.179	0.413
3	C	-0.188	-0.629
4	C	-0.185	0.352
5	C	-0.079	0.019
6	O	-0.330	0.552
7	H	0.145	-0.031
8	H	0.108	-0.138
9	H	0.111	0.042
10	H	0.099	0.038
11	H	0.099	0.015
12	H	0.082	-0.015
13	H	0.093	0.055

	x	y	z	Total
	-4.005	-0.648	0.324	4.070
CHELPG
AIM
ESP	-1.616	0.567	0.652	1.833

	x	y	z
x	9.824	-0.154	0.393
y	-0.154	8.039	0.056
z	0.393	0.056	6.581

<r²>	143.852
(<r²>)^1/2	11.994

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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