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	-48.932381
Energy at 298.15K	-48.944270
Nuclear repulsion energy	143.624289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	2937	178.94
2	A'	3246	2933	69.46
3	A'	3237	2925	10.23
4	A'	3203	2894	0.45
5	A'	3172	2866	39.08
6	A'	3166	2860	35.20
7	A'	1679	1517	1.65
8	A'	1635	1477	5.23
9	A'	1620	1464	2.52
10	A'	1559	1408	3.71
11	A'	1545	1396	3.19
12	A'	1538	1390	8.18
13	A'	1405	1269	0.57
14	A'	1376	1243	13.01
15	A'	1272	1149	2.78
16	A'	1118	1010	26.06
17	A'	1063	961	15.42
18	A'	1044	943	1.70
19	A'	999	902	0.94
20	A'	930	840	13.23
21	A'	680	614	0.47
22	A'	430	388	0.01
23	A'	361	326	0.02
24	A'	18	17	7.43
25	A"	3243	2930	0.23
26	A"	3238	2925	119.90
27	A"	3229	2917	0.06
28	A"	3190	2882	177.42
29	A"	1658	1498	5.62
30	A"	1636	1478	4.11
31	A"	1618	1461	0.00
32	A"	1440	1301	0.99
33	A"	1333	1204	0.00
34	A"	1264	1142	0.01
35	A"	1163	1050	119.75
36	A"	1152	1041	0.01
37	A"	1013	915	0.00
38	A"	962	869	1.23
39	A"	414	374	1.74
40	A"	336	303	0.00
41	A"	279	252	0.26
42	A"	236	213	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.275	1.228	0.000
H2	-1.315	1.869	0.879
H3	-1.315	1.869	-0.879
H4	-2.166	0.605	0.000
C5	1.258	1.254	0.000
H6	2.161	0.648	0.000
H7	1.285	1.895	-0.879
H8	1.285	1.895	0.879
C9	0.000	0.378	0.000
C10	0.009	-0.778	1.033
C11	0.009	-0.778	-1.033
H12	0.902	-0.852	1.649
H13	0.902	-0.852	-1.649
H14	-0.871	-0.854	1.668
H15	-0.871	-0.854	-1.668
O16	-0.000	-1.764	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0887	1.0887	1.0875	2.5324	3.4842	2.7872	2.7872	1.5320	2.5963	2.5963	3.4329	3.4329	2.6983	2.6983	3.2519
H2	1.0887		1.7590	1.7592	2.7872	3.7872	3.1386	2.5997	2.1733	2.9636	3.5236	3.5927	4.3256	2.8692	3.7549	3.9617
H3	1.0887	1.7590		1.7592	2.7872	3.7872	2.5997	3.1386	2.1733	3.5236	2.9636	4.3256	3.5927	3.7549	2.8692	3.9617
H4	1.0875	1.7592	1.7592		3.4843	4.3269	3.7873	3.7873	2.1775	2.7765	2.7765	3.7754	3.7754	2.5665	2.5665	3.2092
C5	2.5324	2.7872	2.7872	3.4843		1.0874	1.0886	1.0886	1.5322	2.5990	2.5990	2.6981	2.6981	3.4285	3.4285	3.2688
H6	3.4842	3.7872	3.7872	4.3269	1.0874		1.7593	1.7593	2.1777	2.7808	2.7808	2.5604	2.5604	3.7723	3.7723	3.2384
H7	2.7872	3.1386	2.5997	3.7873	1.0886	1.7593		1.7583	2.1735	3.5257	2.9664	3.7531	2.8784	4.3234	3.5815	3.9761
H8	2.7872	2.5997	3.1386	3.7873	1.0886	1.7593	1.7583		2.1735	2.9664	3.5257	2.8784	3.7531	3.5815	4.3234	3.9761
C9	1.5320	2.1733	2.1733	2.1775	1.5322	2.1777	2.1735	2.1735		1.5507	1.5507	2.2467	2.2467	2.2492	2.2492	2.1419
C10	2.5963	2.9636	3.5236	2.7765	2.5990	2.7808	3.5257	2.9664	1.5507		2.0652	1.0879	2.8278	1.0877	2.8411	1.4271
C11	2.5963	3.5236	2.9636	2.7765	2.5990	2.7808	2.9664	3.5257	1.5507	2.0652		2.8278	1.0879	2.8411	1.0877	1.4271
H12	3.4329	3.5927	4.3256	3.7754	2.6981	2.5604	3.7531	2.8784	2.2467	1.0879	2.8278		3.2989	1.7730	3.7612	2.0895
H13	3.4329	4.3256	3.5927	3.7754	2.6981	2.5604	2.8784	3.7531	2.2467	2.8278	1.0879	3.2989		3.7612	1.7730	2.0895
H14	2.6983	2.8692	3.7549	2.5665	3.4285	3.7723	4.3234	3.5815	2.2492	1.0877	2.8411	1.7730	3.7612		3.3355	2.0896
H15	2.6983	3.7549	2.8692	2.5665	3.4285	3.7723	3.5815	4.3234	2.2492	2.8411	1.0877	3.7612	1.7730	3.3355		2.0896
O16	3.2519	3.9617	3.9617	3.2092	3.2688	3.2384	3.9761	3.9761	2.1419	1.4271	1.4271	2.0895	2.0895	2.0896	2.0896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.468	C1	C9	C10	114.749
C1	C9	C11	114.749	H2	C1	H3	107.768
H2	C1	H4	107.879	H2	C1	C9	110.916
H3	C1	H4	107.879	H3	C1	C9	110.916
H4	C1	C9	111.331	C5	C9	C10	114.925
C5	C9	C11	114.925	H6	C5	H7	107.896
H6	C5	H8	107.896	H6	C5	C9	111.333
H7	C5	H8	107.721	H7	C5	C9	110.922
H8	C5	C9	110.922	C9	C10	H12	115.629
C9	C10	H14	115.854	C9	C10	O16	91.895
C9	C11	H13	115.629	C9	C11	H15	115.854
C9	C11	O16	91.895	C10	C9	C11	83.505
C10	O16	C11	92.697	H12	C10	H14	109.162
H12	C10	O16	111.654	H13	C11	H15	109.162
H13	C11	O16	111.654	H14	C10	O16	111.674
H15	C11	O16	111.674

All results from a given calculation for C₅H₁₀O (Oxetane, 3,3-dimethyl-)

using model chemistry: HF/CEP-121G*

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	C	-0.591
2	H	0.165
3	H	0.165
4	H	0.180
5	C	-0.590
6	H	0.179
7	H	0.165
8	H	0.165
9	C	0.396
10	C	-0.209
11	C	-0.209
12	H	0.146
13	H	0.146
14	H	0.146
15	H	0.146
16	O	-0.398

	x	y	z	Total
	0.012	2.309	0.000	2.309
CHELPG
AIM
ESP

	x	y	z
x	8.070	-0.002	0.000
y	-0.002	8.138	0.000
z	0.000	0.000	8.434

<r²>	133.674
(<r²>)^1/2	11.562

All results from a given calculation for C5H10O (Oxetane, 3,3-dimethyl-)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₅H₁₀O (Oxetane, 3,3-dimethyl-)