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	-271.881402
Energy at 298.15K	-271.894265
HF Energy	-271.881402
Nuclear repulsion energy	259.971682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	2970	31.77
2	A'	3068	2953	69.80
3	A'	3058	2944	41.75
4	A'	3023	2910	18.52
5	A'	3009	2897	21.42
6	A'	2953	2843	99.91
7	A'	1508	1452	3.24
8	A'	1494	1439	6.00
9	A'	1488	1432	6.29
10	A'	1417	1364	5.49
11	A'	1381	1330	1.61
12	A'	1325	1276	4.59
13	A'	1285	1237	5.20
14	A'	1180	1136	2.91
15	A'	1050	1011	7.43
16	A'	1018	980	10.59
17	A'	880	847	23.63
18	A'	866	834	4.45
19	A'	822	791	2.62
20	A'	567	546	3.97
21	A'	439	423	1.78
22	A'	393	378	3.67
23	A'	247	238	3.83
24	A"	3083	2968	52.14
25	A"	3061	2947	37.86
26	A"	3023	2910	30.46
27	A"	2947	2836	22.27
28	A"	1495	1439	0.90
29	A"	1478	1423	2.35
30	A"	1394	1341	4.39
31	A"	1375	1323	0.62
32	A"	1361	1311	0.04
33	A"	1303	1254	6.84
34	A"	1223	1177	34.29
35	A"	1193	1148	0.00
36	A"	1104	1063	77.59
37	A"	1063	1023	16.81
38	A"	986	949	3.22
39	A"	883	850	0.64
40	A"	820	790	1.18
41	A"	466	449	0.00
42	A"	235	226	0.32

Atom	x (Å)	y (Å)	z (Å)
O1	-0.659	-1.264	0.000
C2	0.621	1.326	0.000
H3	1.692	1.095	0.000
H4	0.538	2.415	0.000
C5	-0.021	0.729	1.258
C6	-0.021	0.729	-1.258
C7	-0.021	-0.795	-1.183
C8	-0.021	-0.795	1.183
H9	0.505	1.053	2.159
H10	0.505	1.053	-2.159
H11	-1.054	1.074	1.344
H12	-1.054	1.074	-1.344
H13	1.013	-1.171	-1.209
H14	1.013	-1.171	1.209
H15	-0.560	-1.239	-2.019
H16	-0.560	-1.239	2.019

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8889	3.3301	3.8685	2.4415	2.4415	1.4236	1.4236	3.3746	3.3746	2.7253	2.7253	2.0657	2.0657	2.0219	2.0219
C2	2.8889		1.0952	1.0920	1.5328	1.5328	2.5117	2.5117	2.1796	2.1796	2.1628	2.1628	2.8014	2.8014	3.4718	3.4718
H3	3.3301	1.0952		1.7529	2.1558	2.1558	2.8110	2.8110	2.4643	2.4643	3.0575	3.0575	2.6560	2.6560	3.8205	3.8205
H4	3.8685	1.0920	1.7529		2.1760	2.1760	3.4660	3.4660	2.5529	2.5529	2.4781	2.4781	3.8134	3.8134	4.3169	4.3169
C5	2.4415	1.5328	2.1558	2.1760		2.5152	2.8772	1.5259	1.0930	3.4724	1.0933	2.8206	3.2806	2.1632	3.8606	2.1785
C6	2.4415	1.5328	2.1558	2.1760	2.5152		1.5259	2.8772	3.4724	1.0930	2.8206	1.0933	2.1632	3.2806	2.1785	3.8606
C7	1.4236	2.5117	2.8110	3.4660	2.8772	1.5259		2.3655	3.8552	2.1556	3.3084	2.1419	1.1000	2.6327	1.0902	3.2775
C8	1.4236	2.5117	2.8110	3.4660	1.5259	2.8772	2.3655		2.1556	3.8552	2.1419	3.3084	2.6327	1.1000	3.2775	1.0902
H9	3.3746	2.1796	2.4643	2.5529	1.0930	3.4724	3.8552	2.1556		4.3188	1.7601	3.8349	4.0684	2.4712	4.8840	2.5319
H10	3.3746	2.1796	2.4643	2.5529	3.4724	1.0930	2.1556	3.8552	4.3188		3.8349	1.7601	2.4712	4.0684	2.5319	4.8840
H11	2.7253	2.1628	3.0575	2.4781	1.0933	2.8206	3.3084	2.1419	1.7601	3.8349		2.6878	3.9788	3.0546	4.1118	2.4600
H12	2.7253	2.1628	3.0575	2.4781	2.8206	1.0933	2.1419	3.3084	3.8349	1.7601	2.6878		3.0546	3.9788	2.4600	4.1118
H13	2.0657	2.8014	2.6560	3.8134	3.2806	2.1632	1.1000	2.6327	4.0684	2.4712	3.9788	3.0546		2.4184	1.7708	3.5921
H14	2.0657	2.8014	2.6560	3.8134	2.1632	3.2806	2.6327	1.1000	2.4712	4.0684	3.0546	3.9788	2.4184		3.5921	1.7708
H15	2.0219	3.4718	3.8205	4.3169	3.8606	2.1785	1.0902	3.2775	4.8840	2.5319	4.1118	2.4600	1.7708	3.5921		4.0387
H16	2.0219	3.4718	3.8205	4.3169	2.1785	3.8606	3.2775	1.0902	2.5319	4.8840	2.4600	4.1118	3.5921	1.7708	4.0387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.697	O1	C7	H13	109.211
O1	C7	H15	106.338	O1	C8	C5	111.697
O1	C8	H14	109.211	O1	C8	H16	106.338
C2	C5	C8	110.401	C2	C5	H9	111.103
C2	C5	H11	109.751	C2	C6	C7	110.401
C2	C6	H10	111.103	C2	C6	H12	109.751
H3	C2	H4	106.537	H3	C2	C5	109.093
H3	C2	C6	109.093	H4	C2	C5	110.879
H4	C2	C6	110.879	C5	C2	C6	110.260
C5	C8	H14	109.870	C5	C8	H16	111.682
C6	C7	H13	109.870	C6	C7	H15	111.682
C7	O1	C8	112.370	C7	C6	H10	109.681
C7	C6	H12	108.595	C8	C5	H9	109.681
C8	C5	H11	108.595	H9	C5	H11	107.224
H10	C6	H12	107.224	H13	C7	H15	107.903
H14	C8	H16	107.903

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.334
2	C	-0.109
3	H	0.056
4	H	0.067
5	C	-0.105
6	C	-0.105
7	C	0.006
8	C	0.006
9	H	0.058
10	H	0.058
11	H	0.058
12	H	0.058
13	H	0.054
14	H	0.054
15	H	0.089
16	H	0.089

	x	y	z	Total
	0.973	1.096	0.000	1.465
CHELPG
AIM
ESP

	x	y	z
x	8.458	0.118	0.000
y	0.118	9.252	0.000
z	0.000	0.000	10.115

<r²>	152.935
(<r²>)^1/2	12.367

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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