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	-306.441500
Energy at 298.15K
HF Energy	-306.441500
Nuclear repulsion energy	241.676984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3171	22.46
2	A	3164	3164	11.22
3	A	3159	3159	5.69
4	A	3098	3098	21.17
5	A	3092	3092	5.77
6	A	3085	3085	32.62
7	A	1935	1935	447.88
8	A	1552	1552	1.09
9	A	1518	1518	8.88
10	A	1481	1481	10.78
11	A	1420	1420	22.50
12	A	1358	1358	1.54
13	A	1323	1323	15.37
14	A	1282	1282	15.71
15	A	1237	1237	35.73
16	A	1216	1216	2.68
17	A	1203	1203	212.06
18	A	1119	1119	63.40
19	A	1106	1106	28.80
20	A	1026	1026	12.39
21	A	955	955	3.40
22	A	911	911	11.20
23	A	893	893	12.03
24	A	823	823	5.22
25	A	694	694	6.05
26	A	644	644	4.66
27	A	533	533	3.37
28	A	498	498	4.13
29	A	218	218	2.73
30	A	150	150	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.884	-0.004	0.003
C2	-0.029	1.202	0.178
C3	-1.394	0.663	-0.235
C4	-1.258	-0.815	0.139
O5	0.125	-1.127	-0.051
O6	2.070	-0.027	-0.074
H7	0.343	2.041	-0.405
H8	-0.005	1.486	1.235
H9	-1.531	0.764	-1.314
H10	-2.233	1.145	0.266
H11	-1.840	-1.488	-0.488
H12	-1.513	-0.992	1.188

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5222	2.3858	2.2941	1.3565	1.1895	2.1544	2.1277	2.8554	3.3325	3.1400	2.8501
C2	1.5222		1.5249	2.3618	2.3451	2.4454	1.0879	1.0943	2.1616	2.2072	3.3100	2.8344
C3	2.3858	1.5249		1.5309	2.3554	3.5366	2.2240	2.1836	1.0919	1.0892	2.2113	2.1864
C4	2.2941	2.3618	1.5309		1.4305	3.4271	3.3191	2.8400	2.1630	2.1925	1.0884	1.0939
O5	1.3565	2.3451	2.3554	1.4305		2.2352	3.1954	2.9155	2.8128	3.2900	2.0447	2.0581
O6	1.1895	2.4454	3.5366	3.4271	2.2352		2.7148	2.8825	3.8898	4.4735	4.1947	3.9195
H7	2.1544	1.0879	2.2240	3.3191	3.1954	2.7148		1.7656	2.4428	2.8094	4.1503	3.8965
H8	2.1277	1.0943	2.1836	2.8400	2.9155	2.8825	1.7656		3.0567	2.4542	3.8961	2.9014
H9	2.8554	2.1616	1.0919	2.1630	2.8128	3.8898	2.4428	3.0567		1.7701	2.4185	3.0569
H10	3.3325	2.2072	1.0892	2.1925	3.2900	4.4735	2.8094	2.4542	1.7701		2.7663	2.4366
H11	3.1400	3.3100	2.2113	1.0884	2.0447	4.1947	4.1503	3.8961	2.4185	2.7663		1.7782
H12	2.8501	2.8344	2.1864	1.0939	2.0581	3.9195	3.8965	2.9014	3.0569	2.4366	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.069	C1	C2	H7	110.155
C1	C2	H8	107.698	C1	O5	C4	110.772
C2	C1	O5	108.968	C2	C1	O6	128.377
C2	C3	C4	101.230	C2	C3	H9	110.296
C2	C3	H10	114.167	C3	C2	H7	115.673
C3	C2	H8	111.913	C3	C4	O5	105.331
C3	C4	H11	114.113	C3	C4	H12	111.728
C4	C3	H9	109.986	C4	C3	H10	112.515
O5	C1	O6	122.654	O5	C4	H11	107.758
O5	C4	H12	108.497	H7	C2	H8	108.015
H9	C3	H10	108.489	H11	C4	H12	109.144

All results from a given calculation for C₄H₆O₂ (γ–Butyrolactone)

using model chemistry: M06-2X/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	C	0.477
2	C	-0.609
3	C	-0.518
4	C	-0.236
5	O	-0.308
6	O	-0.340
7	H	0.275
8	H	0.271
9	H	0.255
10	H	0.252
11	H	0.246
12	H	0.236

	x	y	z	Total
	-4.309	1.572	0.432	4.607
CHELPG
AIM
ESP

	x	y	z
x	8.019	0.435	-0.073
y	0.435	6.483	0.018
z	-0.073	0.018	5.428

<r²>	138.958
(<r²>)^1/2	11.788

All results from a given calculation for C4H6O2 (γ–Butyrolactone)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for C₄H₆O₂ (γ–Butyrolactone)