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	-50.159876
Energy at 298.15K	-50.172585
Nuclear repulsion energy	142.766125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3028	80.06
2	A'	3101	3003	138.93
3	A'	3077	2980	59.82
4	A'	3035	2939	16.25
5	A'	3018	2923	41.06
6	A'	2989	2895	142.03
7	A'	1514	1466	7.20
8	A'	1502	1454	6.01
9	A'	1494	1447	11.03
10	A'	1406	1362	2.52
11	A'	1376	1333	2.68
12	A'	1296	1255	0.90
13	A'	1276	1236	4.18
14	A'	1169	1132	2.26
15	A'	1042	1009	7.21
16	A'	1019	987	8.66
17	A'	857	830	7.64
18	A'	849	822	18.25
19	A'	794	768	6.04
20	A'	550	533	4.90
21	A'	422	408	3.11
22	A'	378	366	5.13
23	A'	233	226	6.76
24	A"	3120	3022	55.24
25	A"	3089	2991	45.88
26	A"	3033	2937	91.32
27	A"	2984	2890	31.50
28	A"	1501	1453	0.85
29	A"	1484	1438	4.52
30	A"	1386	1342	3.44
31	A"	1373	1329	0.41
32	A"	1364	1321	3.92
33	A"	1287	1247	5.41
34	A"	1205	1167	24.91
35	A"	1175	1138	1.13
36	A"	1100	1065	16.21
37	A"	1054	1020	58.87
38	A"	977	946	9.05
39	A"	880	852	0.83
40	A"	812	786	0.26
41	A"	450	436	0.07
42	A"	227	220	1.15

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.471	0.000
C2	0.054	-1.479	0.000
H3	-1.018	-1.759	0.000
H4	0.635	-2.418	0.000
C5	0.374	-0.644	1.278
C6	0.374	-0.644	-1.278
C7	-0.355	0.727	-1.221
C8	-0.355	0.727	1.221
H9	0.062	-1.188	2.190
H10	0.062	-1.188	-2.190
H11	1.463	-0.469	1.347
H12	1.463	-0.469	-1.347
H13	-1.456	0.578	-1.251
H14	-1.456	0.578	1.251
H15	-0.062	1.383	-2.054
H16	-0.062	1.383	2.054

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9506	3.3864	3.9410	2.4994	2.4994	1.4736	1.4736	3.4455	3.4455	2.7779	2.7779	2.1172	2.1172	2.0570	2.0570
C2	2.9506		1.1080	1.1044	1.5595	1.5595	2.5541	2.5541	2.2089	2.2089	2.1950	2.1950	2.8424	2.8424	3.5245	3.5245
H3	3.3864	1.1080		1.7796	2.1935	2.1935	2.8475	2.8475	2.5072	2.5072	3.1033	3.1033	2.6869	2.6869	3.8732	3.8732
H4	3.9410	1.1044	1.7796		2.2022	2.2022	3.5160	3.5160	2.5760	2.5760	2.5100	2.5100	3.8625	3.8625	4.3765	4.3765
C5	2.4994	1.5595	2.1935	2.2022		2.5559	2.9420	1.5532	1.1066	3.5239	1.1052	2.8473	3.3524	2.2007	3.9244	2.2136
C6	2.4994	1.5595	2.1935	2.2022	2.5559		1.5532	2.9420	3.5239	1.1066	2.8473	1.1052	2.2007	3.3524	2.2136	3.9244
C7	1.4736	2.5541	2.8475	3.5160	2.9420	1.5532		2.4426	3.9339	2.1860	3.3656	2.1787	1.1118	2.7108	1.0999	3.3534
C8	1.4736	2.5541	2.8475	3.5160	1.5532	2.9420	2.4426		2.1860	3.9339	2.1787	3.3656	2.7108	1.1118	3.3534	1.0999
H9	3.4455	2.2089	2.5072	2.5760	1.1066	3.5239	3.9339	2.1860		4.3793	1.7859	3.8713	4.1552	2.5114	4.9635	2.5777
H10	3.4455	2.2089	2.5072	2.5760	3.5239	1.1066	2.1860	3.9339	4.3793		3.8713	1.7859	2.5114	4.1552	2.5777	4.9635
H11	2.7779	2.1950	3.1033	2.5100	1.1052	2.8473	3.3656	2.1787	1.7859	3.8713		2.6939	4.0454	3.1023	4.1617	2.5003
H12	2.7779	2.1950	3.1033	2.5100	2.8473	1.1052	2.1787	3.3656	3.8713	1.7859	2.6939		3.1023	4.0454	2.5003	4.1617
H13	2.1172	2.8424	2.6869	3.8625	3.3524	2.2007	1.1118	2.7108	4.1552	2.5114	4.0454	3.1023		2.5023	1.7988	3.6764
H14	2.1172	2.8424	2.6869	3.8625	2.2007	3.3524	2.7108	1.1118	2.5114	4.1552	3.1023	4.0454	2.5023		3.6764	1.7988
H15	2.0570	3.5245	3.8732	4.3765	3.9244	2.2136	1.0999	3.3534	4.9635	2.5777	4.1617	2.5003	1.7988	3.6764		4.1084
H16	2.0570	3.5245	3.8732	4.3765	2.2136	3.9244	3.3534	1.0999	2.5777	4.9635	2.5003	4.1617	3.6764	1.7988	4.1084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.302	O1	C7	H13	109.146
O1	C7	H15	105.198	O1	C8	C5	111.302
O1	C8	H14	109.146	O1	C8	H16	105.198
C2	C5	C8	110.278	C2	C5	H9	110.744
C2	C5	H11	109.744	C2	C6	C7	110.278
C2	C6	H10	110.744	C2	C6	H12	109.744
H3	C2	H4	107.098	H3	C2	C5	109.466
H3	C2	C6	109.466	H4	C2	C5	110.347
H4	C2	C6	110.347	C5	C2	C6	110.062
C5	C8	H14	110.235	C5	C8	H16	111.961
C6	C7	H13	110.235	C6	C7	H15	111.961
C7	O1	C8	111.945	C7	C6	H10	109.400
C7	C6	H12	108.919	C8	C5	H9	109.400
C8	C5	H11	108.919	H9	C5	H11	107.698
H10	C6	H12	107.698	H13	C7	H15	108.839
H14	C8	H16	108.839

All results from a given calculation for C₅H₁₀O (2H-Pyran, tetrahydro-)

using model chemistry: B3LYP/CEP-31G

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	O	-0.246
2	C	-0.227
3	H	0.113
4	H	0.164
5	C	-0.207
6	C	-0.207
7	C	-0.290
8	C	-0.290
9	H	0.143
10	H	0.143
11	H	0.129
12	H	0.129
13	H	0.117
14	H	0.117
15	H	0.206
16	H	0.206

	x	y	z	Total
	-0.617	-2.082	0.000	2.171
CHELPG
AIM
ESP

	x	y	z
x	7.023	-0.232	0.000
y	-0.232	7.848	0.000
z	0.000	0.000	8.791

<r²>	131.665
(<r²>)^1/2	11.475

All results from a given calculation for C5H10O (2H-Pyran, tetrahydro-)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₀O (2H-Pyran, tetrahydro-)