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	-271.520262
Energy at 298.15K	-271.531866
Nuclear repulsion energy	255.542611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3002	70.39
2	A'	3146	3000	47.63
3	A'	3140	2995	5.25
4	A'	3078	2935	18.23
5	A'	3055	2914	25.35
6	A'	3052	2911	27.99
7	A'	1567	1494	1.41
8	A'	1542	1471	6.40
9	A'	1527	1457	4.75
10	A'	1459	1391	4.44
11	A'	1441	1374	15.57
12	A'	1381	1317	2.85
13	A'	1328	1266	0.80
14	A'	1289	1229	4.39
15	A'	1141	1089	0.35
16	A'	1029	981	0.85
17	A'	994	948	1.23
18	A'	971	926	0.92
19	A'	924	881	8.68
20	A'	827	788	13.19
21	A'	642	613	1.14
22	A'	403	385	0.08
23	A'	337	321	0.27
24	A'	70	66	8.50
25	A"	3143	2997	26.49
26	A"	3140	2995	33.00
27	A"	3136	2990	0.81
28	A"	3067	2925	87.42
29	A"	1552	1480	6.92
30	A"	1537	1466	7.04
31	A"	1526	1456	0.07
32	A"	1311	1250	5.69
33	A"	1255	1197	1.09
34	A"	1136	1083	0.02
35	A"	1080	1030	0.07
36	A"	981	935	53.03
37	A"	962	918	2.68
38	A"	898	857	7.41
39	A"	392	374	0.82
40	A"	308	294	0.31
41	A"	266	254	0.01
42	A"	216	206	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.271	1.312	0.000
H2	-1.272	1.959	0.884
H3	-1.272	1.959	-0.884
H4	-2.202	0.736	0.000
C5	1.250	1.187	0.000
H6	2.110	0.510	0.000
H7	1.318	1.828	-0.886
H8	1.318	1.828	0.886
C9	-0.056	0.398	0.000
C10	-0.056	-0.742	1.051
C11	-0.056	-0.742	-1.051
H12	0.736	-0.720	1.803
H13	0.736	-0.720	-1.803
H14	-1.025	-0.914	1.529
H15	-1.025	-0.914	-1.529
O16	0.213	-1.754	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0951	1.0951	1.0944	2.5243	3.4746	2.7848	2.7848	1.5207	2.6076	2.6076	3.3772	3.3772	2.7117	2.7117	3.4058
H2	1.0951		1.7673	1.7720	2.7816	3.7836	3.1395	2.5936	2.1671	2.9666	3.5377	3.4714	4.2922	2.9546	3.7597	4.0948
H3	1.0951	1.7673		1.7720	2.7816	3.7836	2.5936	3.1395	2.1671	3.5377	2.9666	4.2922	3.4714	3.7597	2.9546	4.0948
H4	1.0944	1.7720	1.7720		3.4812	4.3173	3.7902	3.7902	2.1726	2.8097	2.8097	3.7415	3.7415	2.5390	2.5390	3.4683
C5	2.5243	2.7816	2.7816	3.4812		1.0943	1.0950	1.0950	1.5256	2.5555	2.5555	2.6741	2.6741	3.4536	3.4536	3.1184
H6	3.4746	3.7836	3.7836	4.3173	1.0943		1.7739	1.7739	2.1681	2.7129	2.7129	2.5786	2.5786	3.7670	3.7670	2.9533
H7	2.7848	3.1395	2.5936	3.7902	1.0950	1.7739		1.7711	2.1714	3.4985	2.9184	3.7490	2.7695	4.3401	3.6633	3.8512
H8	2.7848	2.5936	3.1395	3.7902	1.0950	1.7739	1.7711		2.1714	2.9184	3.4985	2.7695	3.7490	3.6633	4.3401	3.8512
C9	1.5207	2.1671	2.1671	2.1726	1.5256	2.1681	2.1714	2.1714		1.5505	1.5505	2.2640	2.2640	2.2359	2.2359	2.1684
C10	2.6076	2.9666	3.5377	2.8097	2.5555	2.7129	3.4985	2.9184	1.5505		2.1020	1.0918	2.9614	1.0943	2.7617	1.4834
C11	2.6076	3.5377	2.9666	2.8097	2.5555	2.7129	2.9184	3.4985	1.5505	2.1020		2.9614	1.0918	2.7617	1.0943	1.4834
H12	3.3772	3.4714	4.2922	3.7415	2.6741	2.5786	3.7490	2.7695	2.2640	1.0918	2.9614		3.6053	1.7922	3.7735	2.1429
H13	3.3772	4.2922	3.4714	3.7415	2.6741	2.5786	2.7695	3.7490	2.2640	2.9614	1.0918	3.6053		3.7735	1.7922	2.1429
H14	2.7117	2.9546	3.7597	2.5390	3.4536	3.7670	4.3401	3.6633	2.2359	1.0943	2.7617	1.7922	3.7735		3.0587	2.1391
H15	2.7117	3.7597	2.9546	2.5390	3.4536	3.7670	3.6633	4.3401	2.2359	2.7617	1.0943	3.7735	1.7922	3.0587		2.1391
O16	3.4058	4.0948	4.0948	3.4683	3.1184	2.9533	3.8512	3.8512	2.1684	1.4834	1.4834	2.1429	2.1429	2.1391	2.1391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.918	C1	C9	C10	116.216
C1	C9	C11	116.216	H2	C1	H3	107.589
H2	C1	H4	108.063	H2	C1	C9	110.832
H3	C1	H4	108.063	H3	C1	C9	110.832
H4	C1	C9	111.321	C5	C9	C10	112.353
C5	C9	C11	112.353	H6	C5	H7	108.244
H6	C5	H8	108.244	H6	C5	C9	110.621
H7	C5	H8	107.939	H7	C5	C9	110.844
H8	C5	C9	110.844	C9	C10	H12	116.862
C9	C10	H14	114.326	C9	C10	O16	91.217
C9	C11	H13	116.862	C9	C11	H15	114.326
C9	C11	O16	91.217	C10	C9	C11	85.352
C10	O16	C11	90.225	H12	C10	H14	110.132
H12	C10	O16	111.735	H13	C11	H15	110.132
H13	C11	O16	111.735	H14	C10	O16	111.271
H15	C11	O16	111.271

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

using model chemistry: B1B95/6-31G

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	-0.449
2	H	0.157
3	H	0.157
4	H	0.156
5	C	-0.443
6	H	0.167
7	H	0.155
8	H	0.155
9	C	-0.141
10	C	-0.006
11	C	-0.006
12	H	0.160
13	H	0.160
14	H	0.154
15	H	0.154
16	O	-0.530

	x	y	z	Total
	-0.495	2.522	0.000	2.571
CHELPG
AIM
ESP

	x	y	z
x	7.672	-0.002	0.000
y	-0.002	7.680	0.000
z	0.000	0.000	8.234

<r²>	159.430
(<r²>)^1/2	12.627

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

using model chemistry: B1B95/6-31G

States and conformations

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