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	-271.673377
Energy at 298.15K	-271.686255
Nuclear repulsion energy	260.162789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	2980	45.65
2	A'	3104	2969	58.02
3	A'	3091	2957	38.87
4	A'	3051	2919	14.45
5	A'	3035	2903	27.69
6	A'	2974	2845	107.11
7	A'	1532	1465	3.59
8	A'	1516	1450	5.81
9	A'	1504	1439	7.26
10	A'	1441	1379	9.64
11	A'	1396	1335	0.54
12	A'	1343	1284	3.75
13	A'	1298	1242	6.07
14	A'	1187	1135	3.58
15	A'	1066	1020	8.91
16	A'	1030	986	10.29
17	A'	907	867	19.55
18	A'	869	832	5.48
19	A'	841	805	1.84
20	A'	563	539	3.62
21	A'	437	418	1.59
22	A'	403	385	4.62
23	A'	249	238	3.37
24	A"	3112	2977	48.21
25	A"	3098	2964	38.57
26	A"	3051	2919	32.21
27	A"	2968	2839	21.71
28	A"	1516	1451	0.46
29	A"	1495	1431	2.12
30	A"	1410	1349	10.94
31	A"	1395	1335	0.76
32	A"	1365	1306	0.01
33	A"	1315	1258	9.40
34	A"	1245	1191	47.40
35	A"	1204	1152	0.02
36	A"	1146	1097	71.58
37	A"	1076	1030	9.15
38	A"	992	949	3.30
39	A"	899	860	0.54
40	A"	827	791	0.34
41	A"	465	444	0.01
42	A"	242	232	0.51

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.424	0.000
C2	0.065	-1.463	0.000
H3	-0.996	-1.756	0.000
H4	0.647	-2.392	0.000
C5	0.358	-0.635	1.254
C6	0.358	-0.635	-1.254
C7	-0.353	0.713	-1.172
C8	-0.353	0.713	1.172
H9	0.044	-1.167	2.162
H10	0.044	-1.167	-2.162
H11	1.439	-0.457	1.338
H12	1.439	-0.457	-1.338
H13	-1.448	0.560	-1.202
H14	-1.448	0.560	1.202
H15	-0.083	1.361	-2.012
H16	-0.083	1.361	2.012

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8883	3.3329	3.8714	2.4379	2.4379	1.4156	1.4156	3.3750	3.3750	2.7203	2.7203	2.0707	2.0707	2.0149	2.0149
C2	2.8883		1.1004	1.0969	1.5316	1.5316	2.5066	2.5066	2.1823	2.1823	2.1655	2.1655	2.7976	2.7976	3.4704	3.4704
H3	3.3329	1.1004		1.7625	2.1598	2.1598	2.8076	2.8076	2.4703	2.4703	3.0667	3.0667	2.6484	2.6484	3.8206	3.8206
H4	3.8714	1.0969	1.7625		2.1785	2.1785	3.4666	3.4666	2.5574	2.5574	2.4820	2.4820	3.8150	3.8150	4.3204	4.3204
C5	2.4379	1.5316	2.1598	2.1785		2.5090	2.8653	1.5264	1.0978	3.4719	1.0982	2.8140	3.2748	2.1666	3.8533	2.1795
C6	2.4379	1.5316	2.1598	2.1785	2.5090		1.5264	2.8653	3.4719	1.0978	2.8140	1.0982	2.1666	3.2748	2.1795	3.8533
C7	1.4156	2.5066	2.8076	3.4666	2.8653	1.5264		2.3436	3.8477	2.1614	3.2981	2.1465	1.1060	2.6183	1.0949	3.2604
C8	1.4156	2.5066	2.8076	3.4666	1.5264	2.8653	2.3436		2.1614	3.8477	2.1465	3.2981	2.6183	1.1060	3.2604	1.0949
H9	3.3750	2.1823	2.4703	2.5574	1.0978	3.4719	3.8477	2.1614		4.3239	1.7689	3.8337	4.0648	2.4761	4.8813	2.5350
H10	3.3750	2.1823	2.4703	2.5574	3.4719	1.0978	2.1614	3.8477	4.3239		3.8337	1.7689	2.4761	4.0648	2.5350	4.8813
H11	2.7203	2.1655	3.0667	2.4820	1.0982	2.8140	3.2981	2.1465	1.7689	3.8337		2.6754	3.9771	3.0640	4.1037	2.4644
H12	2.7203	2.1655	3.0667	2.4820	2.8140	1.0982	2.1465	3.2981	3.8337	1.7689	2.6754		3.0640	3.9771	2.4644	4.1037
H13	2.0707	2.7976	2.6484	3.8150	3.2748	2.1666	1.1060	2.6183	4.0648	2.4761	3.9771	3.0640		2.4033	1.7783	3.5825
H14	2.0707	2.7976	2.6484	3.8150	2.1666	3.2748	2.6183	1.1060	2.4761	4.0648	3.0640	3.9771	2.4033		3.5825	1.7783
H15	2.0149	3.4704	3.8206	4.3204	3.8533	2.1795	1.0949	3.2604	4.8813	2.5350	4.1037	2.4644	1.7783	3.5825		4.0244
H16	2.0149	3.4704	3.8206	4.3204	2.1795	3.8533	3.2604	1.0949	2.5350	4.8813	2.4644	4.1037	3.5825	1.7783	4.0244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.868	O1	C7	H13	109.797
O1	C7	H15	106.051	O1	C8	C5	111.868
O1	C8	H14	109.797	O1	C8	H16	106.051
C2	C5	C8	110.110	C2	C5	H9	111.112
C2	C5	H11	109.765	C2	C6	C7	110.110
C2	C6	H10	111.112	C2	C6	H12	109.765
H3	C2	H4	106.659	H3	C2	C5	109.189
H3	C2	C6	109.189	H4	C2	C5	110.868
H4	C2	C6	110.868	C5	C2	C6	109.986
C5	C8	H14	109.755	C5	C8	H16	111.441
C6	C7	H13	109.755	C6	C7	H15	111.441
C7	O1	C8	111.737	C7	C6	H10	109.828
C7	C6	H12	108.641	C8	C5	H9	109.828
C8	C5	H11	108.641	H9	C5	H11	107.312
H10	C6	H12	107.312	H13	C7	H15	107.792
H14	C8	H16	107.792

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	O	-0.462	-0.380
2	C	-0.323	0.018
3	H	0.156	0.029
4	H	0.166	0.006
5	C	-0.329	-0.104
6	C	-0.329	-0.104
7	C	-0.075	0.095
8	C	-0.075	0.095
9	H	0.160	0.022
10	H	0.160	0.022
11	H	0.169	0.062
12	H	0.169	0.062
13	H	0.137	0.029
14	H	0.137	0.029
15	H	0.170	0.059
16	H	0.170	0.059

	x	y	z	Total
	-0.348	-1.372	0.000	1.416
CHELPG
AIM
ESP	-0.369	-1.351	0.000	1.401

<r²>	151.981
(<r²>)^1/2	12.328

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

using model chemistry: B3PW91/6-31G*

States and conformations

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