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	-270.197392
Energy at 298.15K	-270.210238
Nuclear repulsion energy	257.833242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	2997	57.69
2	A'	3116	2990	21.21
3	A'	3100	2974	28.57
4	A'	3062	2938	7.25
5	A'	3044	2920	20.89
6	A'	2990	2869	88.76
7	A'	1552	1489	8.88
8	A'	1534	1472	8.85
9	A'	1532	1470	10.30
10	A'	1435	1376	0.08
11	A'	1401	1344	3.30
12	A'	1325	1271	0.43
13	A'	1317	1263	5.18
14	A'	1183	1135	1.53
15	A'	1063	1020	6.30
16	A'	1024	982	6.63
17	A'	882	847	10.72
18	A'	866	831	12.57
19	A'	821	788	2.87
20	A'	552	530	4.05
21	A'	434	416	2.35
22	A'	393	377	5.86
23	A'	244	234	5.06
24	A"	3119	2992	18.99
25	A"	3111	2984	40.04
26	A"	3062	2938	27.81
27	A"	2985	2863	16.85
28	A"	1538	1475	0.55
29	A"	1519	1457	4.91
30	A"	1401	1344	0.38
31	A"	1397	1340	0.12
32	A"	1387	1330	10.55
33	A"	1331	1277	4.10
34	A"	1234	1184	14.71
35	A"	1202	1153	6.50
36	A"	1093	1048	26.81
37	A"	1077	1034	47.71
38	A"	1009	968	5.01
39	A"	882	846	0.40
40	A"	829	795	0.06
41	A"	458	439	0.10
42	A"	238	228	0.74

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.454	0.000
C2	0.057	-1.468	0.000
H3	-1.012	-1.731	0.000
H4	0.631	-2.403	0.000
C5	0.374	-0.637	1.259
C6	0.374	-0.637	-1.259
C7	-0.367	0.704	-1.195
C8	-0.367	0.704	1.195
H9	0.081	-1.178	2.169
H10	0.081	-1.178	-2.169
H11	1.452	-0.440	1.304
H12	1.452	-0.440	-1.304
H13	-1.455	0.521	-1.214
H14	-1.455	0.521	1.214
H15	-0.101	1.349	-2.038
H16	-0.101	1.349	2.038

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9233	3.3419	3.9086	2.4698	2.4698	1.4580	1.4580	3.4114	3.4114	2.7201	2.7201	2.1123	2.1123	2.0434	2.0434
C2	2.9233		1.1004	1.0970	1.5415	1.5415	2.5155	2.5155	2.1883	2.1883	2.1687	2.1687	2.7783	2.7783	3.4808	3.4808
H3	3.3419	1.1004		1.7753	2.1679	2.1679	2.7880	2.7880	2.4908	2.4908	3.0718	3.0718	2.5963	2.5963	3.8036	3.8036
H4	3.9086	1.0970	1.7753		2.1839	2.1839	3.4753	3.4753	2.5510	2.5510	2.4950	2.4950	3.7919	3.7919	4.3319	4.3319
C5	2.4698	1.5415	2.1679	2.1839		2.5181	2.8932	1.5334	1.0977	3.4825	1.0975	2.7875	3.2866	2.1655	3.8783	2.1855
C6	2.4698	1.5415	2.1679	2.1839	2.5181		1.5334	2.8932	3.4825	1.0977	2.7875	1.0975	2.1655	3.2866	2.1855	3.8783
C7	1.4580	2.5155	2.7880	3.4753	2.8932	1.5334		2.3904	3.8804	2.1655	3.2958	2.1517	1.1042	2.6498	1.0940	3.3077
C8	1.4580	2.5155	2.7880	3.4753	1.5334	2.8932	2.3904		2.1655	3.8804	2.1517	3.2958	2.6498	1.1042	3.3077	1.0940
H9	3.4114	2.1883	2.4908	2.5510	1.0977	3.4825	3.8804	2.1655		4.3375	1.7810	3.8054	4.0851	2.4818	4.9106	2.5363
H10	3.4114	2.1883	2.4908	2.5510	3.4825	1.0977	2.1655	3.8804	4.3375		3.8054	1.7810	2.4818	4.0851	2.5363	4.9106
H11	2.7201	2.1687	3.0718	2.4950	1.0975	2.7875	3.2958	2.1517	1.7810	3.8054		2.6073	3.9644	3.0639	4.0965	2.4805
H12	2.7201	2.1687	3.0718	2.4950	2.7875	1.0975	2.1517	3.2958	3.8054	1.7810	2.6073		3.0639	3.9644	2.4805	4.0965
H13	2.1123	2.7783	2.5963	3.7919	3.2866	2.1655	1.1042	2.6498	4.0851	2.4818	3.9644	3.0639		2.4274	1.7887	3.6186
H14	2.1123	2.7783	2.5963	3.7919	2.1655	3.2866	2.6498	1.1042	2.4818	4.0851	3.0639	3.9644	2.4274		3.6186	1.7887
H15	2.0434	3.4808	3.8036	4.3319	3.8783	2.1855	1.0940	3.3077	4.9106	2.5363	4.0965	2.4805	1.7887	3.6186		4.0764
H16	2.0434	3.4808	3.8036	4.3319	2.1855	3.8783	3.3077	1.0940	2.5363	4.9106	2.4805	4.0965	3.6186	1.7887	4.0764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.283	O1	C7	H13	110.297
O1	C7	H15	105.507	O1	C8	C5	111.283
O1	C8	H14	110.297	O1	C8	H16	105.507
C2	C5	C8	109.784	C2	C5	H9	110.902
C2	C5	H11	109.379	C2	C6	C7	109.784
C2	C6	H10	110.902	C2	C6	H12	109.379
H3	C2	H4	107.789	H3	C2	C5	109.147
H3	C2	C6	109.147	H4	C2	C5	110.595
H4	C2	C6	110.595	C5	C2	C6	109.527
C5	C8	H14	109.291	C5	C8	H16	111.477
C6	C7	H13	109.291	C6	C7	H15	111.477
C7	O1	C8	110.120	C7	C6	H10	109.667
C7	C6	H12	108.615	C8	C5	H9	109.667
C8	C5	H11	108.615	H9	C5	H11	108.449
H10	C6	H12	108.449	H13	C7	H15	108.917
H14	C8	H16	108.917

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

using model chemistry: B3PW91/3-21G*

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	-0.475
2	C	-0.423
3	H	0.207
4	H	0.217
5	C	-0.445
6	C	-0.445
7	C	-0.170
8	C	-0.170
9	H	0.209
10	H	0.209
11	H	0.225
12	H	0.225
13	H	0.191
14	H	0.191
15	H	0.227
16	H	0.227

	x	y	z	Total
	-0.450	-1.550	0.000	1.614
CHELPG
AIM
ESP

<r²>	153.944
(<r²>)^1/2	12.407

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

using model chemistry: B3PW91/3-21G*

States and conformations

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