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	-270.514634
Energy at 298.15K	-270.524584
Nuclear repulsion energy	241.469092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3102	19.76
2	A	3215	3081	1.19
3	A	3143	3012	31.24
4	A	3126	2996	36.08
5	A	3087	2958	34.10
6	A	3070	2942	14.68
7	A	3039	2913	51.09
8	A	3035	2909	32.03
9	A	1731	1659	89.08
10	A	1490	1428	4.46
11	A	1476	1414	5.88
12	A	1460	1399	2.92
13	A	1425	1366	4.84
14	A	1390	1332	3.08
15	A	1369	1312	1.57
16	A	1340	1284	4.75
17	A	1297	1243	2.23
18	A	1278	1225	98.22
19	A	1253	1201	6.60
20	A	1203	1153	3.61
21	A	1111	1064	49.23
22	A	1097	1052	21.76
23	A	1076	1031	14.43
24	A	1037	994	3.40
25	A	963	923	11.70
26	A	944	905	0.90
27	A	921	883	23.66
28	A	884	847	2.00
29	A	864	828	5.36
30	A	761	729	11.01
31	A	738	708	24.29
32	A	511	490	5.65
33	A	496	476	1.90
34	A	449	431	12.41
35	A	278	266	0.56
36	A	182	175	2.59

Atom	x (Å)	y (Å)	z (Å)
H1	1.667	1.835	-0.195
C2	0.899	1.071	-0.081
H3	-0.691	2.405	0.096
C4	-0.401	1.357	0.063
H5	-2.297	0.550	-0.525
H6	-1.865	0.198	1.141
C7	-1.450	0.285	0.124
H8	-0.749	-1.068	-1.414
H9	-1.473	-1.894	-0.026
C10	-0.843	-1.046	-0.320
H11	1.014	-2.148	-0.017
H12	0.471	-1.196	1.391
C13	0.537	-1.212	0.291
O14	1.434	-0.177	-0.114

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0889	2.4430	2.1381	4.1800	4.1150	3.4959	3.9694	4.8781	3.8223	4.0400	3.6239	3.2855	2.0269
C2	1.0889		2.0830	1.3388	3.2685	3.1453	2.4859	3.0123	3.7981	2.7516	3.2220	2.7371	2.3414	1.3584
H3	2.4430	2.0830		1.0886	2.5315	2.7095	2.2529	3.7884	4.3721	3.4793	4.8635	4.0000	3.8251	3.3507
C4	2.1381	1.3388	1.0886		2.1427	2.1553	1.5012	2.8610	3.4244	2.4723	3.7804	3.0069	2.7441	2.3980
H5	4.1800	3.2685	2.5315	2.1427		1.7566	1.0992	2.4093	2.6269	2.1683	4.3009	3.7923	3.4355	3.8230
H6	4.1150	3.1453	2.7095	2.1553	1.7566		1.1016	3.0627	2.4279	2.1744	3.8904	2.7318	2.9121	3.5493
C7	3.4959	2.4859	2.2529	1.5012	1.0992	1.1016		2.1654	2.1842	1.5284	3.4656	2.7367	2.4936	2.9305
H8	3.9694	3.0123	3.7884	2.8610	2.4093	3.0627	2.1654		1.7705	1.0984	2.4955	3.0625	2.1416	2.6929
H9	4.8781	3.7981	4.3721	3.4244	2.6269	2.4279	2.1842	1.7705		1.0978	2.5002	2.5053	2.1469	3.3777
C10	3.8223	2.7516	3.4793	2.4723	2.1683	2.1744	1.5284	1.0984	1.0978		2.1804	2.1629	1.5185	2.4452
H11	4.0400	3.2220	4.8635	3.7804	4.3009	3.8904	3.4656	2.4955	2.5002	2.1804		1.7848	1.0950	2.0176
H12	3.6239	2.7371	4.0000	3.0069	3.7923	2.7318	2.7367	3.0625	2.5053	2.1629	1.7848		1.1021	2.0574
C13	3.2855	2.3414	3.8251	2.7441	3.4355	2.9121	2.4936	2.1416	2.1469	1.5185	1.0950	1.1021		1.4281
O14	2.0269	1.3584	3.3507	2.3980	3.8230	3.5493	2.9305	2.6929	3.3777	2.4452	2.0176	2.0574	1.4281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.130	H1	C2	O14	111.358
C2	C4	H3	117.842	C2	C4	C7	122.061
C2	O14	C13	114.313	H3	C4	C7	120.052
C4	C2	O14	125.510	C4	C7	H5	110.006
C4	C7	H6	110.867	C4	C7	C10	109.378
H5	C7	H6	105.911	H5	C7	C10	110.150
H6	C7	C10	110.485	C7	C10	H8	109.967
C7	C10	H9	111.498	C7	C10	C13	109.847
H8	C10	H9	107.451	H8	C10	C13	108.781
H9	C10	C13	109.228	C10	C13	H11	112.066
C10	C13	H12	110.231	C10	C13	O14	112.126
H11	C13	H12	108.654	H11	C13	O14	105.437
H12	C13	O14	108.117

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.472
2	C	0.425
3	H	-0.516
4	C	0.767
5	H	-0.151
6	H	-0.168
7	C	0.406
8	H	-0.296
9	H	-0.135
10	C	0.430
11	H	-0.304
12	H	-0.264
13	C	0.908
14	O	-0.631

	x	y	z	Total
	-1.213	-0.610	0.267	1.384
CHELPG
AIM
ESP

	x	y	z
x	10.296	-0.186	-0.113
y	-0.186	9.960	-0.053
z	-0.113	-0.053	7.632

<r²>	141.035
(<r²>)^1/2	11.876

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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