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	-270.503073
Energy at 298.15K	-270.513026
Nuclear repulsion energy	242.176899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3086	21.36
2	A	3210	3064	3.14
3	A	3131	2989	31.57
4	A	3125	2984	33.93
5	A	3084	2944	34.95
6	A	3069	2930	9.82
7	A	3036	2898	42.07
8	A	3029	2892	37.91
9	A	1744	1665	76.10
10	A	1506	1438	2.69
11	A	1489	1422	2.96
12	A	1476	1409	2.07
13	A	1439	1374	3.53
14	A	1405	1341	3.98
15	A	1376	1314	2.22
16	A	1354	1293	6.29
17	A	1309	1250	2.81
18	A	1294	1235	97.65
19	A	1262	1204	6.57
20	A	1214	1159	2.89
21	A	1118	1067	53.12
22	A	1107	1057	12.35
23	A	1080	1031	10.80
24	A	1045	998	2.31
25	A	965	922	8.54
26	A	961	917	4.13
27	A	926	884	19.31
28	A	890	849	1.16
29	A	866	827	3.20
30	A	771	737	11.10
31	A	749	715	11.83
32	A	511	488	5.84
33	A	495	472	1.73
34	A	450	430	11.81
35	A	280	267	0.57
36	A	184	175	2.67

Atom	x (Å)	y (Å)	z (Å)
H1	1.617	1.862	-0.198
C2	0.867	1.087	-0.082
H3	-0.747	2.380	0.092
C4	-0.431	1.345	0.063
H5	-2.308	0.492	-0.516
H6	-1.863	0.152	1.141
C7	-1.454	0.250	0.126
H8	-0.718	-1.078	-1.412
H9	-1.424	-1.927	-0.036
C10	-0.815	-1.064	-0.322
H11	1.066	-2.117	-0.012
H12	0.496	-1.183	1.387
C13	0.569	-1.193	0.291
O14	1.433	-0.141	-0.113

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0844	2.4378	2.1287	4.1696	4.1019	3.4839	3.9459	4.8606	3.8071	4.0210	3.6113	3.2661	2.0132
C2	1.0844		2.0761	1.3319	3.2598	3.1342	2.4768	2.9947	3.7859	2.7416	3.2105	2.7297	2.3292	1.3525
H3	2.4378	2.0761		1.0831	2.5240	2.7041	2.2450	3.7711	4.3616	3.4699	4.8498	3.9902	3.8131	3.3397
C4	2.1287	1.3319	1.0831		2.1411	2.1529	1.4998	2.8506	3.4200	2.4694	3.7720	3.0007	2.7372	2.3906
H5	4.1696	3.2598	2.5240	2.1411		1.7489	1.0955	2.4077	2.6199	2.1654	4.2945	3.7803	3.4308	3.8160
H6	4.1019	3.1342	2.7041	2.1529	1.7489		1.0979	3.0557	2.4280	2.1710	3.8791	2.7209	2.9057	3.5383
C7	3.4839	2.4768	2.2450	1.4998	1.0955	1.0979		2.1613	2.1827	1.5283	3.4597	2.7288	2.4906	2.9237
H8	3.9459	2.9947	3.7711	2.8506	2.4077	3.0557	2.1613		1.7641	1.0946	2.4940	3.0529	2.1378	2.6820
H9	4.8606	3.7859	4.3616	3.4200	2.6199	2.4280	2.1827	1.7641		1.0935	2.4966	2.5024	2.1488	3.3699
C10	3.8071	2.7416	3.4699	2.4694	2.1654	2.1710	1.5283	1.0946	1.0935		2.1775	2.1573	1.5196	2.4396
H11	4.0210	3.2105	4.8498	3.7720	4.2945	3.8791	3.4597	2.4940	2.4966	2.1775		1.7761	1.0917	2.0121
H12	3.6113	2.7297	3.9902	3.0007	3.7803	2.7209	2.7288	3.0529	2.5024	2.1573	1.7761		1.0989	2.0531
C13	3.2661	2.3292	3.8131	2.7372	3.4308	2.9057	2.4906	2.1378	2.1488	1.5196	1.0917	1.0989		1.4197
O14	2.0132	1.3525	3.3397	2.3906	3.8160	3.5383	2.9237	2.6820	3.3699	2.4396	2.0121	2.0531	1.4197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.187	H1	C2	O14	110.929
C2	C4	H3	118.191	C2	C4	C7	121.899
C2	O14	C13	114.305	H3	C4	C7	119.858
C4	C2	O14	125.883	C4	C7	H5	110.200
C4	C7	H6	110.992	C4	C7	C10	109.269
H5	C7	H6	105.756	H5	C7	C10	110.141
H6	C7	C10	110.443	C7	C10	H8	109.872
C7	C10	H9	111.645	C7	C10	C13	109.605
H8	C10	H9	107.459	H8	C10	C13	108.634
H9	C10	C13	109.557	C10	C13	H11	111.956
C10	C13	H12	109.909	C10	C13	O14	112.157
H11	C13	H12	108.347	H11	C13	O14	105.748
H12	C13	O14	108.545

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.136
2	C	0.075
3	H	0.121
4	C	-0.203
5	H	0.136
6	H	0.135
7	C	-0.300
8	H	0.145
9	H	0.131
10	C	-0.284
11	H	0.140
12	H	0.130
13	C	-0.097
14	O	-0.264

	x	y	z	Total
	-1.022	-0.530	0.246	1.177
CHELPG
AIM
ESP

	x	y	z
x	9.033	-0.218	-0.187
y	-0.218	8.708	-0.097
z	-0.187	-0.097	6.039

<r²>	139.769
(<r²>)^1/2	11.822

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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