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	-266.736051
Energy at 298.15K	-266.749075
Nuclear repulsion energy	258.073295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3049	5.01
2	A'	3723	3040	1.34
3	A'	3687	3010	5.82
4	A'	3614	2951	1.09
5	A'	3607	2945	3.75
6	A'	3558	2905	14.94
7	A'	1838	1500	0.24
8	A'	1819	1485	0.22
9	A'	1812	1479	0.99
10	A'	1704	1391	11.83
11	A'	1675	1367	5.62
12	A'	1535	1254	1.86
13	A'	1503	1227	6.35
14	A'	1382	1128	3.69
15	A'	1237	1010	1.68
16	A'	1182	966	6.51
17	A'	1069	873	1.88
18	A'	1018	831	4.55
19	A'	971	793	0.21
20	A'	643	525	2.51
21	A'	510	416	0.85
22	A'	414	338	5.15
23	A'	266	217	2.87
24	A"	3731	3046	0.70
25	A"	3684	3008	1.01
26	A"	3612	2949	2.64
27	A"	3557	2905	6.61
28	A"	1818	1484	0.51
29	A"	1805	1474	2.01
30	A"	1692	1382	2.56
31	A"	1679	1371	28.72
32	A"	1611	1315	4.08
33	A"	1520	1241	2.92
34	A"	1454	1187	9.59
35	A"	1395	1139	4.43
36	A"	1371	1120	0.42
37	A"	1258	1028	0.92
38	A"	1152	941	0.55
39	A"	1048	856	0.02
40	A"	966	789	0.30
41	A"	510	417	0.23
42	A"	240	196	0.41

Atom	x (Å)	y (Å)	z (Å)
O1	-0.690	-1.291	0.000
C2	0.636	1.345	0.000
H3	1.700	1.118	0.000
H4	0.530	2.427	0.000
C5	-0.017	0.741	1.261
C6	-0.017	0.741	-1.261
C7	-0.017	-0.806	-1.174
C8	-0.017	-0.806	1.174
H9	0.518	1.053	2.155
H10	0.518	1.053	-2.155
H11	-1.043	1.092	1.345
H12	-1.043	1.092	-1.345
H13	1.017	-1.172	-1.206
H14	1.017	-1.172	1.206
H15	-0.548	-1.228	-2.031
H16	-0.548	-1.228	2.031

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9499	3.3938	3.9128	2.4841	2.4841	1.4377	1.4377	3.4052	3.4052	2.7586	2.7586	2.0934	2.0934	2.0372	2.0372
C2	2.9499		1.0884	1.0878	1.5427	1.5427	2.5353	2.5353	2.1782	2.1782	2.1659	2.1659	2.8165	2.8165	3.4851	3.4851
H3	3.3938	1.0884		1.7559	2.1635	2.1635	2.8335	2.8335	2.4593	2.4593	3.0554	3.0554	2.6771	2.6771	3.8322	3.8322
H4	3.9128	1.0878	1.7559		2.1752	2.1752	3.4827	3.4827	2.5563	2.5563	2.4629	2.4629	3.8270	3.8270	4.3185	4.3185
C5	2.4841	1.5427	2.1635	2.1752		2.5218	2.8847	1.5493	1.0876	3.4718	1.0877	2.8226	3.2884	2.1752	3.8728	2.1803
C6	2.4841	1.5427	2.1635	2.1752	2.5218		1.5493	2.8847	3.4718	1.0876	2.8226	1.0877	2.1752	3.2884	2.1803	3.8728
C7	1.4377	2.5353	2.8335	3.4827	2.8847	1.5493		2.3480	3.8502	2.1685	3.3166	2.1641	1.0970	2.6203	1.0933	3.2762
C8	1.4377	2.5353	2.8335	3.4827	1.5493	2.8847	2.3480		2.1685	3.8502	2.1641	3.3166	2.6203	1.0970	3.2762	1.0933
H9	3.4052	2.1782	2.4593	2.5563	1.0876	3.4718	3.8502	2.1685		4.3106	1.7589	3.8328	4.0615	2.4698	4.8852	2.5206
H10	3.4052	2.1782	2.4593	2.5563	3.4718	1.0876	2.1685	3.8502	4.3106		3.8328	1.7589	2.4698	4.0615	2.5206	4.8852
H11	2.7586	2.1659	3.0554	2.4629	1.0877	2.8226	3.3166	2.1641	1.7589	3.8328		2.6902	3.9844	3.0639	4.1265	2.4697
H12	2.7586	2.1659	3.0554	2.4629	2.8226	1.0877	2.1641	3.3166	3.8328	1.7589	2.6902		3.0639	3.9844	2.4697	4.1265
H13	2.0934	2.8165	2.6771	3.8270	3.2884	2.1752	1.0970	2.6203	4.0615	2.4698	3.9844	3.0639		2.4117	1.7697	3.5957
H14	2.0934	2.8165	2.6771	3.8270	2.1752	3.2884	2.6203	1.0970	2.4698	4.0615	3.0639	3.9844	2.4117		3.5957	1.7697
H15	2.0372	3.4851	3.8322	4.3185	3.8728	2.1803	1.0933	3.2762	4.8852	2.5206	4.1265	2.4697	1.7697	3.5957		4.0624
H16	2.0372	3.4851	3.8322	4.3185	2.1803	3.8728	3.2762	1.0933	2.5206	4.8852	2.4697	4.1265	3.5957	1.7697	4.0624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	112.485	O1	C7	H13	110.641
O1	C7	H15	106.406	O1	C8	C5	112.485
O1	C8	H14	110.641	O1	C8	H16	106.406
C2	C5	C8	110.165	C2	C5	H9	110.621
C2	C5	H11	109.644	C2	C6	C7	110.165
C2	C6	H10	110.621	C2	C6	H12	109.644
H3	C2	H4	107.584	H3	C2	C5	109.415
H3	C2	C6	109.415	H4	C2	C5	110.376
H4	C2	C6	110.376	C5	C2	C6	109.640
C5	C8	H14	109.377	C5	C8	H16	109.993
C6	C7	H13	109.377	C6	C7	H15	109.993
C7	O1	C8	109.490	C7	C6	H10	109.398
C7	C6	H12	109.050	C8	C5	H9	109.398
C8	C5	H11	109.050	H9	C5	H11	107.917
H10	C6	H12	107.917	H13	C7	H15	107.801
H14	C8	H16	107.801

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

using model chemistry: HF/STO-3G

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	-0.249
2	C	-0.102
3	H	0.051
4	H	0.057
5	C	-0.111
6	C	-0.111
7	C	0.005
8	C	0.005
9	H	0.058
10	H	0.058
11	H	0.059
12	H	0.059
13	H	0.048
14	H	0.048
15	H	0.064
16	H	0.064

	x	y	z	Total
	1.030	0.972	0.000	1.416
CHELPG
AIM
ESP

	x	y	z
x	3.808	0.081	0.000
y	0.081	4.019	0.000
z	0.000	0.000	4.924

<r²>	153.215
(<r²>)^1/2	12.378

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

using model chemistry: HF/STO-3G

States and conformations

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