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	-286.627796
Energy at 298.15K	-286.637287
Nuclear repulsion energy	240.562001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3684	3516	23.88
2	A	3154	3010	21.45
3	A	3140	2997	23.76
4	A	3105	2963	50.55
5	A	3085	2944	18.17
6	A	3076	2936	14.51
7	A	3024	2886	70.60
8	A	1853	1769	483.08
9	A	1554	1484	2.97
10	A	1516	1447	11.83
11	A	1487	1419	3.61
12	A	1472	1405	40.82
13	A	1390	1327	10.46
14	A	1358	1296	12.46
15	A	1323	1262	36.48
16	A	1286	1228	66.78
17	A	1264	1207	14.14
18	A	1230	1174	1.41
19	A	1203	1148	5.00
20	A	1109	1059	6.76
21	A	1099	1048	11.04
22	A	1022	976	13.09
23	A	942	899	0.38
24	A	921	879	1.72
25	A	906	864	4.04
26	A	827	790	6.14
27	A	703	671	10.05
28	A	649	619	27.63
29	A	578	552	46.72
30	A	501	478	64.77
31	A	473	452	10.10
32	A	200	191	4.45
33	A	146	140	0.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	-1.089	-0.074
C2	0.902	0.001	-0.008
C3	-0.008	1.214	0.144
C4	-1.402	0.689	-0.195
C5	-1.320	-0.808	0.136
O6	2.110	-0.012	-0.043
H7	0.477	-2.014	-0.034
H8	0.065	1.553	1.182
H9	0.337	2.031	-0.489
H10	-2.205	1.188	0.348
H11	-1.596	0.813	-1.263
H12	-1.619	-1.007	1.173
H13	-1.950	-1.415	-0.517

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3649	2.3148	2.3202	1.4462	2.2949	1.0056	2.9258	3.1574	3.2556	2.8015	2.1122	2.1064
C2	1.3649		1.5237	2.4118	2.3686	1.2083	2.0592	2.1270	2.1611	3.3447	2.9108	2.9609	3.2247
C3	2.3148	1.5237		1.5272	2.4097	2.4541	3.2683	1.0946	1.0892	2.2063	2.1586	2.9304	3.3342
C4	2.3202	2.4118	1.5272		1.5357	3.5842	3.2957	2.1896	2.2156	1.0901	1.0923	2.1902	2.1982
C5	1.4462	2.3686	2.4097	1.5357		3.5248	2.1701	2.9302	3.3454	2.1937	2.1586	1.0977	1.0920
O6	2.2949	1.2083	2.4541	3.5842	3.5248		2.5830	2.8512	2.7414	4.4953	3.9874	4.0463	4.3213
H7	1.0056	2.0592	3.2683	3.2957	2.1701	2.5830		3.7908	4.0723	4.1938	3.7140	2.6198	2.5459
H8	2.9258	2.1270	1.0946	2.1896	2.9302	2.8512	3.7908		1.7581	2.4456	3.0468	3.0648	3.9695
H9	3.1574	2.1611	1.0892	2.2156	3.3454	2.7414	4.0723	1.7581		2.8054	2.4121	3.9769	4.1357
H10	3.2556	3.3447	2.2063	1.0901	2.1937	4.4953	4.1938	2.4456	2.8054		1.7629	2.4170	2.7548
H11	2.8015	2.9108	2.1586	1.0923	2.1586	3.9874	3.7140	3.0468	2.4121	1.7629		3.0407	2.3758
H12	2.1122	2.9609	2.9304	2.1902	1.0977	4.0463	2.6198	3.0648	3.9769	2.4170	3.0407		1.7697
H13	2.1064	3.2247	3.3342	2.1982	1.0920	4.3213	2.5459	3.9695	4.1357	2.7548	2.3758	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.394	N1	C2	O6	126.107
N1	C5	C4	102.137	N1	C5	H12	111.531
N1	C5	H13	111.411	C2	N1	C5	114.798
C2	N1	H7	119.845	C2	C3	C4	104.472
C2	C3	H8	107.520	C2	C3	H9	110.503
C3	C2	O6	127.491	C3	C4	C5	103.765
C3	C4	H10	113.865	C3	C4	H11	109.874
C4	C3	H8	112.211	C4	C3	H9	114.705
C4	C5	H12	111.466	C4	C5	H13	112.464
C5	N1	H7	123.538	C5	C4	H10	112.213
C5	C4	H11	109.292	H8	C3	H9	107.235
H10	C4	H11	107.755	H12	C5	H13	107.843

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

using model chemistry: mPW1PW91/6-311G*

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	-0.595
2	C	0.488
3	C	-0.575
4	C	-0.476
5	C	-0.252
6	O	-0.378
7	H	0.353
8	H	0.248
9	H	0.256
10	H	0.236
11	H	0.240
12	H	0.224
13	H	0.232

	x	y	z	Total
	-3.918	-0.701	0.362	3.997
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>	142.725
(<r²>)^1/2	11.947

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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