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	-271.438385
Energy at 298.15K	-271.450042
Nuclear repulsion energy	257.595285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	2990	28.68
2	A'	3142	2988	26.88
3	A'	3096	2944	78.66
4	A'	3062	2912	20.95
5	A'	3057	2907	23.75
6	A'	3042	2893	28.78
7	A'	1566	1489	1.60
8	A'	1531	1456	4.41
9	A'	1514	1440	3.56
10	A'	1446	1376	3.71
11	A'	1430	1360	9.20
12	A'	1408	1339	0.48
13	A'	1322	1258	0.39
14	A'	1293	1229	10.21
15	A'	1182	1124	0.99
16	A'	1051	1000	7.74
17	A'	1005	955	8.96
18	A'	972	924	4.11
19	A'	952	905	6.56
20	A'	857	815	8.10
21	A'	650	618	0.62
22	A'	407	387	0.12
23	A'	340	323	0.14
24	A'	80	76	5.08
25	A"	3137	2984	49.99
26	A"	3133	2980	0.17
27	A"	3094	2942	16.09
28	A"	3031	2882	116.08
29	A"	1544	1469	8.66
30	A"	1528	1453	3.40
31	A"	1511	1437	0.07
32	A"	1322	1257	2.62
33	A"	1244	1183	0.23
34	A"	1174	1116	0.10
35	A"	1082	1029	87.44
36	A"	1073	1021	0.21
37	A"	952	905	0.02
38	A"	904	860	3.67
39	A"	388	369	0.59
40	A"	311	296	0.22
41	A"	269	256	0.02
42	A"	218	207	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.262	1.291	0.000
H2	-1.276	1.938	0.885
H3	-1.276	1.938	-0.885
H4	-2.183	0.697	0.000
C5	1.254	1.217	0.000
H6	2.134	0.565	0.000
H7	1.307	1.861	-0.887
H8	1.307	1.861	0.887
C9	-0.030	0.400	0.000
C10	-0.030	-0.757	1.025
C11	-0.030	-0.757	-1.025
H12	0.808	-0.769	1.735
H13	0.808	-0.769	-1.735
H14	-0.971	-0.871	1.584
H15	-0.971	-0.871	-1.584
O16	0.113	-1.744	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0967	1.0967	1.0959	2.5163	3.4727	2.7762	2.7762	1.5198	2.5999	2.5999	3.3963	3.3963	2.6953	2.6953	3.3312
H2	1.0967		1.7708	1.7737	2.7750	3.7812	3.1329	2.5837	2.1680	2.9718	3.5302	3.5198	4.3051	2.9101	3.7519	4.0330
H3	1.0967	1.7708		1.7737	2.7750	3.7812	2.5837	3.1329	2.1680	3.5302	2.9718	4.3051	3.5198	3.7519	2.9101	4.0330
H4	1.0959	1.7737	1.7737		3.4755	4.3192	3.7837	3.7837	2.1729	2.7924	2.7924	3.7554	3.7554	2.5365	2.5365	3.3506
C5	2.5163	2.7750	2.7750	3.4755		1.0960	1.0967	1.0967	1.5218	2.5682	2.5682	2.6746	2.6746	3.4375	3.4375	3.1730
H6	3.4727	3.7812	3.7812	4.3192	1.0960		1.7746	1.7746	2.1710	2.7357	2.7357	2.5593	2.5593	3.7701	3.7701	3.0688
H7	2.7762	3.1329	2.5837	3.7837	1.0967	1.7746		1.7731	2.1695	3.5061	2.9424	3.7465	2.8076	4.3302	3.6242	3.8990
H8	2.7762	2.5837	3.1329	3.7837	1.0967	1.7746	1.7731		2.1695	2.9424	3.5061	2.8076	3.7465	3.6242	4.3302	3.8990
C9	1.5198	2.1680	2.1680	2.1729	1.5218	2.1710	2.1695	2.1695		1.5456	1.5456	2.2537	2.2537	2.2378	2.2378	2.1484
C10	2.5999	2.9718	3.5302	2.7924	2.5682	2.7357	3.5061	2.9424	1.5456		2.0500	1.0986	2.8847	1.1000	2.7754	1.4300
C11	2.5999	3.5302	2.9718	2.7924	2.5682	2.7357	2.9424	3.5061	1.5456	2.0500		2.8847	1.0986	2.7754	1.1000	1.4300
H12	3.3963	3.5198	4.3051	3.7554	2.6746	2.5593	3.7465	2.8076	2.2537	1.0986	2.8847		3.4705	1.7883	3.7669	2.1082
H13	3.3963	4.3051	3.5198	3.7554	2.6746	2.5593	2.8076	3.7465	2.2537	2.8847	1.0986	3.4705		3.7669	1.7883	2.1082
H14	2.6953	2.9101	3.7519	2.5365	3.4375	3.7701	4.3302	3.6242	2.2378	1.1000	2.7754	1.7883	3.7669		3.1672	2.1082
H15	2.6953	3.7519	2.9101	2.5365	3.4375	3.7701	3.6242	4.3302	2.2378	2.7754	1.1000	3.7669	1.7883	3.1672		2.1082
O16	3.3312	4.0330	4.0330	3.3506	3.1730	3.0688	3.8990	3.8990	2.1484	1.4300	1.4300	2.1082	2.1082	2.1082	2.1082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.638	C1	C9	C10	116.018
C1	C9	C11	116.018	H2	C1	H3	107.668
H2	C1	H4	107.988	H2	C1	C9	110.871
H3	C1	H4	107.988	H3	C1	C9	110.871
H4	C1	C9	111.311	C5	C9	C10	113.701
C5	C9	C11	113.701	H6	C5	H7	108.064
H6	C5	H8	108.064	H6	C5	C9	111.008
H7	C5	H8	107.878	H7	C5	C9	110.851
H8	C5	C9	110.851	C9	C10	H12	115.898
C9	C10	H14	114.477	C9	C10	O16	92.358
C9	C11	H13	115.898	C9	C11	H15	114.477
C9	C11	O16	92.358	C10	C9	C11	83.085
C10	O16	C11	91.579	H12	C10	H14	108.844
H12	C10	O16	112.310	H13	C11	H15	108.844
H13	C11	O16	112.310	H14	C10	O16	112.216
H15	C11	O16	112.216

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.527
2	H	0.172
3	H	0.172
4	H	0.172
5	C	-0.525
6	H	0.181
7	H	0.170
8	H	0.170
9	C	-0.019
10	C	-0.043
11	C	-0.043
12	H	0.159
13	H	0.159
14	H	0.151
15	H	0.151
16	O	-0.501

	x	y	z	Total
	-0.351	1.991	0.000	2.021
CHELPG
AIM
ESP

	x	y	z
x	7.872	0.034	0.000
y	0.034	7.787	0.000
z	0.000	0.000	8.208

<r²>	157.835
(<r²>)^1/2	12.563

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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