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	-270.233816
Energy at 298.15K	-270.243759
HF Energy	-269.962781
Nuclear repulsion energy	240.968720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3084	27.43
2	A	3226	3062	3.07
3	A	3158	2998	37.49
4	A	3137	2977	38.13
5	A	3098	2941	40.19
6	A	3086	2929	12.22
7	A	3061	2905	48.03
8	A	3052	2897	34.23
9	A	1733	1645	67.26
10	A	1553	1474	1.19
11	A	1539	1461	1.39
12	A	1527	1450	2.25
13	A	1462	1387	3.19
14	A	1429	1357	7.28
15	A	1405	1334	1.62
16	A	1382	1311	3.71
17	A	1325	1258	4.13
18	A	1300	1234	84.11
19	A	1278	1214	11.74
20	A	1234	1172	3.51
21	A	1132	1074	4.59
22	A	1119	1062	80.39
23	A	1085	1030	7.57
24	A	1054	1001	2.17
25	A	959	910	10.02
26	A	941	893	0.41
27	A	921	874	19.14
28	A	908	862	2.45
29	A	860	817	5.78
30	A	775	736	7.23
31	A	750	712	17.02
32	A	514	488	5.11
33	A	497	472	2.21
34	A	448	425	15.07
35	A	287	273	0.61
36	A	183	174	3.53

Atom	x (Å)	y (Å)	z (Å)
H1	2.016	1.392	-0.084
C2	1.145	0.814	-0.037
H3	-0.138	2.406	-0.332
C4	-0.063	1.402	-0.047
H5	-2.181	1.144	-0.030
H6	-1.313	0.434	1.339
C7	-1.267	0.620	0.265
H8	-0.990	-0.649	-1.480
H9	-1.942	-1.405	-0.171
C10	-1.099	-0.748	-0.399
H11	0.388	-2.333	-0.133
H12	0.045	-1.362	1.310
C13	0.181	-1.323	0.226
O14	1.342	-0.527	-0.058

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0460	2.3937	2.0798	4.2047	3.7449	3.3906	3.8919	4.8473	3.7921	4.0649	3.6619	3.2919	2.0338
C2	1.0460		2.0660	1.3441	3.3429	2.8430	2.4390	2.9629	3.8044	2.7580	3.2377	2.7856	2.3596	1.3551
H3	2.3937	2.0660		1.0466	2.4200	2.8391	2.1957	3.3726	4.2193	3.2975	4.7719	4.1140	3.7844	3.2963
C4	2.0798	1.3441	1.0466		2.1333	2.1022	1.4688	2.6673	3.3795	2.4116	3.7624	3.0806	2.7496	2.3860
H5	4.2047	3.3429	2.4200	2.1333		1.7703	1.0945	2.5955	2.5643	2.2107	4.3246	3.6103	3.4257	3.8992
H6	3.7449	2.8430	2.8391	2.1022	1.7703		1.0914	3.0373	2.4615	2.1130	3.5657	2.2519	2.5610	3.1499
C7	3.3906	2.4390	2.1957	1.4688	1.0945	1.0914		2.1748	2.1782	1.5293	3.4079	2.5963	2.4235	2.8677
H8	3.8919	2.9629	3.3726	2.6673	2.5955	3.0373	2.1748		1.7868	1.0909	2.5594	3.0599	2.1766	2.7337
H9	4.8473	3.8044	4.2193	3.3795	2.5643	2.4615	2.1782	1.7868		1.0931	2.5086	2.4789	2.1616	3.4012
C10	3.7921	2.7580	3.2975	2.4116	2.2107	2.1130	1.5293	1.0909	1.0931		2.1897	2.1464	1.5366	2.4744
H11	4.0649	3.2377	4.7719	3.7624	4.3246	3.5657	3.4079	2.5594	2.5086	2.1897		1.7719	1.0910	2.0435
H12	3.6619	2.7856	4.1140	3.0806	3.6103	2.2519	2.5963	3.0599	2.4789	2.1464	1.7719		1.0925	2.0612
C13	3.2919	2.3596	3.7844	2.7496	3.4257	2.5610	2.4235	2.1766	2.1616	1.5366	1.0910	1.0925		1.4363
O14	2.0338	1.3551	3.2963	2.3860	3.8992	3.1499	2.8677	2.7337	3.4012	2.4744	2.0435	2.0612	1.4363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.437	H1	C2	O14	115.175
C2	C4	H3	119.059	C2	C4	C7	120.173
C2	O14	C13	115.386	H3	C4	C7	120.678
C4	C2	O14	124.247	C4	C7	H5	111.830
C4	C7	H6	109.515	C4	C7	C10	107.083
H5	C7	H6	108.166	H5	C7	C10	113.791
H6	C7	C10	106.265	C7	C10	H8	111.097
C7	C10	H9	111.232	C7	C10	C13	104.462
H8	C10	H9	109.795	H8	C10	C13	110.731
H9	C10	C13	109.413	C10	C13	H11	111.773
C10	C13	H12	108.270	C10	C13	O14	112.633
H11	C13	H12	108.493	H11	C13	O14	107.126
H12	C13	O14	108.428

All results from a given calculation for C₅H₈O (2H-Pyran, 3,4-dihydro-)

using model chemistry: B2PLYP/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
1	H	0.164
2	C	0.141
3	H	0.151
4	C	-0.220
5	H	0.158
6	H	0.155
7	C	-0.305
8	H	0.167
9	H	0.152
10	C	-0.323
11	H	0.163
12	H	0.150
13	C	-0.020
14	O	-0.533

	x	y	z
x	8.683	-0.269	-0.231
y	-0.269	8.398	-0.102
z	-0.231	-0.102	5.627

<r²>	141.230
(<r²>)^1/2	11.884

All results from a given calculation for C5H8O (2H-Pyran, 3,4-dihydro-)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₈O (2H-Pyran, 3,4-dihydro-)