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	-270.276600
Energy at 298.15K	-270.288166
Nuclear repulsion energy	258.811979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3008	15.67
2	A'	3063	3006	17.29
3	A'	2997	2941	49.45
4	A'	2978	2923	18.62
5	A'	2975	2919	17.34
6	A'	2926	2872	50.36
7	A'	1492	1464	2.91
8	A'	1465	1438	4.81
9	A'	1445	1417	3.75
10	A'	1379	1354	10.30
11	A'	1371	1345	14.71
12	A'	1349	1323	5.29
13	A'	1289	1265	0.51
14	A'	1257	1234	6.80
15	A'	1145	1123	1.20
16	A'	1035	1015	7.67
17	A'	985	967	5.97
18	A'	936	918	0.87
19	A'	924	907	11.99
20	A'	834	819	7.02
21	A'	642	630	0.87
22	A'	389	382	0.39
23	A'	327	321	0.17
24	A'	115	113	4.79
25	A"	3059	3002	31.06
26	A"	3057	3000	0.84
27	A"	2996	2940	27.91
28	A"	2913	2859	92.85
29	A"	1472	1445	9.99
30	A"	1455	1427	4.71
31	A"	1441	1414	0.33
32	A"	1258	1234	3.37
33	A"	1203	1181	0.03
34	A"	1126	1105	0.00
35	A"	1067	1047	82.14
36	A"	1025	1006	0.03
37	A"	915	898	0.21
38	A"	877	861	4.63
39	A"	371	365	0.38
40	A"	303	297	0.33
41	A"	281	276	0.03
42	A"	213	209	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.258	1.326	0.000
H2	-1.251	1.982	0.890
H3	-1.251	1.982	-0.890
H4	-2.209	0.764	0.000
C5	1.241	1.142	0.000
H6	2.084	0.428	0.000
H7	1.335	1.786	-0.893
H8	1.335	1.786	0.893
C9	-0.074	0.401	0.000
C10	-0.074	-0.752	1.012
C11	-0.074	-0.752	-1.012
H12	0.673	-0.709	1.829
H13	0.673	-0.709	-1.829
H14	-1.079	-0.955	1.445
H15	-1.079	-0.955	-1.445
O16	0.275	-1.698	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1053	1.1053	1.1047	2.5057	3.4608	2.7813	2.7813	1.5027	2.5971	2.5971	3.3494	3.3494	2.7059	2.7059	3.3905
H2	1.1053		1.7792	1.7869	2.7758	3.7852	3.1472	2.5936	2.1623	2.9789	3.5320	3.4391	4.2821	2.9937	3.7554	4.0819
H3	1.1053	1.7792		1.7869	2.7758	3.7852	2.5936	3.1472	2.1623	3.5320	2.9789	4.2821	3.4391	3.7554	2.9937	4.0819
H4	1.1047	1.7869	1.7869		3.4706	4.3065	3.7956	3.7956	2.1662	2.8077	2.8077	3.7183	3.7183	2.5141	2.5141	3.4975
C5	2.5057	2.7758	2.7758	3.4706		1.1049	1.1053	1.1053	1.5087	2.5175	2.5175	2.6634	2.6634	3.4441	3.4441	2.9999
H6	3.4608	3.7852	3.7852	4.3065	1.1049		1.7895	1.7895	2.1580	2.6594	2.6594	2.5747	2.5747	3.7419	3.7419	2.7921
H7	2.7813	3.1472	2.5936	3.7956	1.1053	1.7895		1.7863	2.1680	3.4721	2.9051	3.7516	2.7459	4.3364	3.6936	3.7500
H8	2.7813	2.5936	3.1472	3.7956	1.1053	1.7895	1.7863		2.1680	2.9051	3.4721	2.7459	3.7516	3.6936	4.3364	3.7500
C9	1.5027	2.1623	2.1623	2.1662	1.5087	2.1580	2.1680	2.1680		1.5343	1.5343	2.2665	2.2665	2.2217	2.2217	2.1282
C10	2.5971	2.9789	3.5320	2.8077	2.5175	2.6594	3.4721	2.9051	1.5343		2.0241	1.1080	2.9381	1.1127	2.6621	1.4287
C11	2.5971	3.5320	2.9789	2.8077	2.5175	2.6594	2.9051	3.4721	1.5343	2.0241		2.9381	1.1080	2.6621	1.1127	1.4287
H12	3.3494	3.4391	4.2821	3.7183	2.6634	2.5747	3.7516	2.7459	2.2665	1.1080	2.9381		3.6584	1.8103	3.7214	2.1174
H13	3.3494	4.2821	3.4391	3.7183	2.6634	2.5747	2.7459	3.7516	2.2665	2.9381	1.1080	3.6584		3.7214	1.8103	2.1174
H14	2.7059	2.9937	3.7554	2.5141	3.4441	3.7419	4.3364	3.6936	2.2217	1.1127	2.6621	1.8103	3.7214		2.8896	2.1145
H15	2.7059	3.7554	2.9937	2.5141	3.4441	3.7419	3.6936	4.3364	2.2217	2.6621	1.1127	3.7214	1.8103	2.8896		2.1145
O16	3.3905	4.0819	4.0819	3.4975	2.9999	2.7921	3.7500	3.7500	2.1282	1.4287	1.4287	2.1174	2.1174	2.1145	2.1145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	112.626	C1	C9	C10	117.549
C1	C9	C11	117.549	H2	C1	H3	107.195
H2	C1	H4	107.914	H2	C1	C9	111.095
H3	C1	H4	107.914	H3	C1	C9	111.095
H4	C1	C9	111.445	C5	C9	C10	111.648
C5	C9	C11	111.648	H6	C5	H7	108.129
H6	C5	H8	108.129	H6	C5	C9	110.363
H7	C5	H8	107.821	H7	C5	C9	111.139
H8	C5	C9	111.139	C9	C10	H12	117.227
C9	C10	H14	113.180	C9	C10	O16	91.755
C9	C11	H13	117.227	C9	C11	H15	113.180
C9	C11	O16	91.755	C10	C9	C11	82.543
C10	O16	C11	90.204	H12	C10	H14	109.211
H12	C10	O16	112.559	H13	C11	H15	109.211
H13	C11	O16	112.559	H14	C10	O16	112.011
H15	C11	O16	112.011

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

using model chemistry: LSDA/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	-0.559
2	H	0.177
3	H	0.177
4	H	0.172
5	C	-0.556
6	H	0.186
7	H	0.173
8	H	0.173
9	C	0.072
10	C	-0.108
11	C	-0.108
12	H	0.162
13	H	0.162
14	H	0.148
15	H	0.148
16	O	-0.417

	x	y	z	Total
	-0.439	1.842	0.000	1.894
CHELPG
AIM
ESP

	x	y	z
x	8.220	0.064	0.000
y	0.064	8.015	0.000
z	0.000	0.000	8.489

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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