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	-269.859309
Energy at 298.15K	-269.871287
Nuclear repulsion energy	256.267319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	2981	103.20
2	A'	3258	2942	47.65
3	A'	3254	2938	14.33
4	A'	3246	2930	0.25
5	A'	3183	2874	30.61
6	A'	3177	2869	30.57
7	A'	1694	1529	0.79
8	A'	1658	1497	5.74
9	A'	1645	1485	4.85
10	A'	1588	1434	4.20
11	A'	1570	1417	10.24
12	A'	1502	1356	0.01
13	A'	1423	1285	0.69
14	A'	1386	1251	6.19
15	A'	1244	1123	1.71
16	A'	1098	991	0.84
17	A'	1078	973	2.38
18	A'	1028	928	14.84
19	A'	1009	911	0.29
20	A'	905	817	25.06
21	A'	687	620	0.46
22	A'	445	402	0.22
23	A'	375	338	0.19
24	A'	42	38	11.99
25	A"	3297	2976	0.00
26	A"	3252	2936	81.78
27	A"	3244	2929	0.00
28	A"	3235	2921	84.83
29	A"	1678	1515	3.57
30	A"	1661	1499	8.57
31	A"	1646	1486	0.00
32	A"	1433	1294	5.10
33	A"	1353	1222	1.29
34	A"	1240	1119	0.00
35	A"	1174	1060	0.00
36	A"	1075	970	82.89
37	A"	1039	938	0.00
38	A"	951	858	3.44
39	A"	431	389	1.63
40	A"	342	309	0.00
41	A"	278	251	0.17
42	A"	241	217	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.261	1.255	0.000
H2	-1.293	1.894	0.877
H3	-1.293	1.894	-0.877
H4	-2.155	0.641	0.000
C5	1.261	1.256	0.000
H6	2.155	0.644	0.000
H7	1.292	1.895	-0.877
H8	1.292	1.895	0.877
C9	0.000	0.395	0.000
C10	0.000	-0.747	1.054
C11	0.000	-0.747	-1.054
H12	0.885	-0.818	1.669
H13	0.885	-0.818	-1.669
H14	-0.884	-0.818	1.670
H15	-0.884	-0.818	-1.670
O16	0.000	-1.758	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0853	1.0853	1.0842	2.5221	3.4710	2.7743	2.7743	1.5268	2.5904	2.5904	3.4193	3.4193	2.6888	2.6888	3.2666
H2	1.0853		1.7535	1.7553	2.7742	3.7713	3.1233	2.5846	2.1651	2.9456	3.5178	3.5674	4.3106	2.8551	3.7428	3.9723
H3	1.0853	1.7535		1.7553	2.7742	3.7713	2.5846	3.1233	2.1651	3.5178	2.9456	4.3106	3.5674	3.7428	2.8551	3.9723
H4	1.0842	1.7553	1.7553		3.4710	4.3107	3.7713	3.7713	2.1696	2.7724	2.7724	3.7632	3.7632	2.5567	2.5567	3.2257
C5	2.5221	2.7742	2.7742	3.4710		1.0842	1.0853	1.0853	1.5268	2.5906	2.5906	2.6889	2.6889	3.4191	3.4191	3.2674
H6	3.4710	3.7713	3.7713	4.3107	1.0842		1.7553	1.7553	2.1696	2.7727	2.7727	2.5566	2.5566	3.7632	3.7632	3.2271
H7	2.7743	3.1233	2.5846	3.7713	1.0853	1.7553		1.7535	2.1652	3.5179	2.9458	3.7429	2.8556	4.3105	3.5670	3.9730
H8	2.7743	2.5846	3.1233	3.7713	1.0853	1.7553	1.7535		2.1652	2.9458	3.5179	2.8556	3.7429	3.5670	4.3105	3.9730
C9	1.5268	2.1651	2.1651	2.1696	1.5268	2.1696	2.1652	2.1652		1.5539	1.5539	2.2452	2.2452	2.2453	2.2453	2.1531
C10	2.5904	2.9456	3.5178	2.7724	2.5906	2.7727	3.5179	2.9458	1.5539		2.1089	1.0797	2.8647	1.0797	2.8653	1.4613
C11	2.5904	3.5178	2.9456	2.7724	2.5906	2.7727	2.9458	3.5179	1.5539	2.1089		2.8647	1.0797	2.8653	1.0797	1.4613
H12	3.4193	3.5674	4.3106	3.7632	2.6889	2.5566	3.7429	2.8556	2.2452	1.0797	2.8647		3.3387	1.7688	3.7789	2.1104
H13	3.4193	4.3106	3.5674	3.7632	2.6889	2.5566	2.8556	3.7429	2.2452	2.8647	1.0797	3.3387		3.7789	1.7688	2.1104
H14	2.6888	2.8551	3.7428	2.5567	3.4191	3.7632	4.3105	3.5670	2.2453	1.0797	2.8653	1.7688	3.7789		3.3401	2.1105
H15	2.6888	3.7428	2.8551	2.5567	3.4191	3.7632	3.5670	4.3105	2.2453	2.8653	1.0797	3.7789	1.7688	3.3401		2.1105
O16	3.2666	3.9723	3.9723	3.2257	3.2674	3.2271	3.9730	3.9730	2.1531	1.4613	1.4613	2.1104	2.1104	2.1105	2.1105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.366	C1	C9	C10	114.458
C1	C9	C11	114.458	H2	C1	H3	107.768
H2	C1	H4	108.006	H2	C1	C9	110.835
H3	C1	H4	108.006	H3	C1	C9	110.835
H4	C1	C9	111.254	C5	C9	C10	114.468
C5	C9	C11	114.468	H6	C5	H7	108.004
H6	C5	H8	108.004	H6	C5	C9	111.255
H7	C5	H8	107.767	H7	C5	C9	110.836
H8	C5	C9	110.836	C9	C10	H12	115.800
C9	C10	H14	115.807	C9	C10	O16	91.081
C9	C11	H13	115.800	C9	C11	H15	115.807
C9	C11	O16	91.081	C10	C9	C11	85.465
C10	O16	C11	92.372	H12	C10	H14	109.991
H12	C10	O16	111.427	H13	C11	H15	109.991
H13	C11	O16	111.427	H14	C10	O16	111.429
H15	C11	O16	111.429

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

using model chemistry: HF/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	CHELPG
1	C	-0.433	-0.267
2	H	0.157	0.066
3	H	0.157	0.066
4	H	0.163	0.080
5	C	-0.433	-0.268
6	H	0.163	0.081
7	H	0.157	0.066
8	H	0.157	0.066
9	C	-0.218	0.050
10	C	0.087	0.441
11	C	0.087	0.441
12	H	0.165	-0.036
13	H	0.165	-0.036
14	H	0.165	-0.036
15	H	0.165	-0.036
16	O	-0.700	-0.681

	x	y	z	Total
	0.001	2.959	0.000	2.959
CHELPG	0.000	2.937	0.000	2.937
AIM
ESP

<r²>	159.891
(<r²>)^1/2	12.645

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

using model chemistry: HF/6-31G

States and conformations

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