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	-271.626883
Energy at 298.15K	-271.639805
HF Energy	-271.270289
Nuclear repulsion energy	260.506901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	2985	34.36
2	A'	3097	2971	63.61
3	A'	3085	2960	36.96
4	A'	3047	2923	15.02
5	A'	3034	2911	23.86
6	A'	2979	2858	98.57
7	A'	1520	1458	3.58
8	A'	1505	1444	5.38
9	A'	1496	1435	6.30
10	A'	1427	1369	5.70
11	A'	1389	1333	1.66
12	A'	1335	1281	4.77
13	A'	1294	1241	5.03
14	A'	1189	1141	2.84
15	A'	1058	1015	7.35
16	A'	1029	987	10.09
17	A'	891	855	22.00
18	A'	871	836	4.57
19	A'	831	797	2.59
20	A'	566	543	3.84
21	A'	437	419	1.62
22	A'	401	385	4.00
23	A'	249	239	3.60
24	A"	3110	2983	47.54
25	A"	3090	2965	35.18
26	A"	3047	2924	32.21
27	A"	2973	2853	21.46
28	A"	1507	1446	0.73
29	A"	1486	1426	2.22
30	A"	1401	1344	5.29
31	A"	1385	1329	0.74
32	A"	1367	1311	0.03
33	A"	1312	1259	7.01
34	A"	1233	1183	36.12
35	A"	1200	1151	0.01
36	A"	1123	1077	72.14
37	A"	1071	1028	17.33
38	A"	990	950	3.27
39	A"	893	856	0.67
40	A"	825	791	1.04
41	A"	464	446	0.01
42	A"	239	229	0.33

Atom	x (Å)	y (Å)	z (Å)
O1	-0.667	-1.259	0.000
C2	0.629	1.318	0.000
H3	1.696	1.076	0.000
H4	0.552	2.405	0.000
C5	-0.021	0.728	1.252
C6	-0.021	0.728	-1.252
C7	-0.021	-0.792	-1.175
C8	-0.021	-0.792	1.175
H9	0.505	1.050	2.152
H10	0.505	1.050	-2.152
H11	-1.053	1.076	1.332
H12	-1.053	1.076	-1.332
H13	1.012	-1.166	-1.200
H14	1.012	-1.166	1.200
H15	-0.560	-1.232	-2.011
H16	-0.560	-1.232	2.011

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8844	3.3215	3.8614	2.4362	2.4362	1.4197	1.4197	3.3670	3.3670	2.7159	2.7159	2.0659	2.0659	2.0139	2.0139
C2	2.8844		1.0938	1.0900	1.5287	1.5287	2.5009	2.5009	2.1726	2.1726	2.1594	2.1594	2.7851	2.7851	3.4585	3.4585
H3	3.3215	1.0938		1.7538	2.1528	2.1528	2.7957	2.7957	2.4600	2.4600	3.0546	3.0546	2.6332	2.6332	3.8027	3.8027
H4	3.8614	1.0900	1.7538		2.1693	2.1693	3.4540	3.4540	2.5441	2.5441	2.4733	2.4733	3.7954	3.7954	4.3024	4.3024
C5	2.4362	1.5287	2.1528	2.1693		2.5037	2.8638	1.5226	1.0913	3.4596	1.0918	2.8042	3.2665	2.1585	3.8446	2.1707
C6	2.4362	1.5287	2.1528	2.1693	2.5037		1.5226	2.8638	3.4596	1.0913	2.8042	1.0918	2.1585	3.2665	2.1707	3.8446
C7	1.4197	2.5009	2.7957	3.4540	2.8638	1.5226		2.3498	3.8393	2.1504	3.2924	2.1399	1.0989	2.6170	1.0880	3.2610
C8	1.4197	2.5009	2.7957	3.4540	1.5226	2.8638	2.3498		2.1504	3.8393	2.1399	3.2924	2.6170	1.0989	3.2610	1.0880
H9	3.3670	2.1726	2.4600	2.5441	1.0913	3.4596	3.8393	2.1504		4.3049	1.7608	3.8173	4.0507	2.4643	4.8658	2.5223
H10	3.3670	2.1726	2.4600	2.5441	3.4596	1.0913	2.1504	3.8393	4.3049		3.8173	1.7608	2.4643	4.0507	2.5223	4.8658
H11	2.7159	2.1594	3.0546	2.4733	1.0918	2.8042	3.2924	2.1399	1.7608	3.8173		2.6646	3.9629	3.0508	4.0923	2.4556
H12	2.7159	2.1594	3.0546	2.4733	2.8042	1.0918	2.1399	3.2924	3.8173	1.7608	2.6646		3.0508	3.9629	2.4556	4.0923
H13	2.0659	2.7851	2.6332	3.7954	3.2665	2.1585	1.0989	2.6170	4.0507	2.4643	3.9629	3.0508		2.4007	1.7704	3.5763
H14	2.0659	2.7851	2.6332	3.7954	2.1585	3.2665	2.6170	1.0989	2.4643	4.0507	3.0508	3.9629	2.4007		3.5763	1.7704
H15	2.0139	3.4585	3.8027	4.3024	3.8446	2.1707	1.0880	3.2610	4.8658	2.5223	4.0923	2.4556	1.7704	3.5763		4.0219
H16	2.0139	3.4585	3.8027	4.3024	2.1707	3.8446	3.2610	1.0880	2.5223	4.8658	2.4556	4.0923	3.5763	1.7704	4.0219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.737	O1	C7	H13	109.565
O1	C7	H15	106.101	O1	C8	C5	111.737
O1	C8	H14	109.565	O1	C8	H16	106.101
C2	C5	C8	110.095	C2	C5	H9	110.945
C2	C5	H11	109.859	C2	C6	C7	110.095
C2	C6	H10	110.945	C2	C6	H12	109.859
H3	C2	H4	106.859	H3	C2	C5	109.231
H3	C2	C6	109.231	H4	C2	C5	110.751
H4	C2	C6	110.751	C5	C2	C6	109.947
C5	C8	H14	109.794	C5	C8	H16	111.416
C6	C7	H13	109.794	C6	C7	H15	111.416
C7	O1	C8	111.701	C7	C6	H10	109.609
C7	C6	H12	108.746	C8	C5	H9	109.609
C8	C5	H11	108.746	H9	C5	H11	107.524
H10	C6	H12	107.524	H13	C7	H15	108.101
H14	C8	H16	108.101

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.345
2	C	-0.196
3	H	0.090
4	H	0.105
5	C	-0.183
6	C	-0.183
7	C	0.011
8	C	0.011
9	H	0.097
10	H	0.097
11	H	0.089
12	H	0.089
13	H	0.057
14	H	0.057
15	H	0.101
16	H	0.101

	x	y	z
x	8.216	0.108	0.000
y	0.108	8.972	0.000
z	0.000	0.000	9.850

<r²>	152.157
(<r²>)^1/2	12.335

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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