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	-307.303764
Energy at 298.15K	-307.314022
Nuclear repulsion energy	261.404907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3100	3058	14.13
2	A	3095	3052	11.77
3	A	3060	3018	27.03
4	A	3006	2964	9.09
5	A	3001	2959	49.62
6	A	2960	2919	66.26
7	A	2923	2883	58.39
8	A	2846	2807	105.26
9	A	1493	1472	0.64
10	A	1471	1451	2.92
11	A	1451	1431	1.45
12	A	1450	1430	4.99
13	A	1397	1377	74.00
14	A	1352	1334	3.41
15	A	1347	1328	10.86
16	A	1335	1317	5.12
17	A	1290	1272	0.83
18	A	1213	1197	17.30
19	A	1186	1169	0.44
20	A	1145	1130	59.70
21	A	1123	1107	50.45
22	A	1102	1087	66.06
23	A	1076	1062	54.45
24	A	1038	1024	31.28
25	A	1018	1004	42.31
26	A	928	915	7.78
27	A	865	853	3.56
28	A	848	836	39.02
29	A	822	811	16.50
30	A	682	673	1.02
31	A	655	646	2.17
32	A	490	484	3.90
33	A	321	317	5.52
34	A	226	223	0.73
35	A	209	206	3.38
36	A	41	40	3.52

Atom	x (Å)	y (Å)	z (Å)
C1	-2.087	0.014	-0.193
H2	-2.646	-0.902	0.054
H3	-2.630	0.879	0.216
H4	-2.017	0.116	-1.286
C5	-0.695	-0.047	0.398
H6	-0.729	-0.165	1.509
O7	0.033	1.151	0.087
O8	0.035	-1.124	-0.170
C9	1.397	-0.758	0.055
H10	2.031	-1.322	-0.646
H11	1.706	-0.996	1.095
C12	1.388	0.766	-0.183
H13	1.637	1.023	-1.230
H14	2.085	1.301	0.488

	C1	H2	H3	H4	C5	H6	O7	O8	C9	H10	H11	C12	H13	H14
C1		1.1006	1.1001	1.1001	1.5136	2.1844	2.4227	2.4087	3.5774	4.3531	4.1309	3.5557	3.9960	4.4190
H2	1.1006		1.7888	1.7958	2.1575	2.5168	3.3756	2.6994	4.0452	4.7471	4.4751	4.3711	4.8679	5.2364
H3	1.1001	1.7888		1.7927	2.1527	2.5251	2.6802	3.3565	4.3501	5.2260	4.8048	4.0392	4.5080	4.7417
H4	1.1001	1.7958	1.7927		2.1468	3.0897	2.6761	2.6447	3.7704	4.3429	4.5563	3.6374	3.7657	4.6234
C5	1.5136	2.1575	2.1527	2.1468		1.1173	1.4361	1.4202	2.2362	3.1855	2.6740	2.3101	3.0387	3.0907
H6	2.1844	2.5168	2.5251	3.0897	1.1173		2.0818	2.0786	2.6427	3.6873	2.6054	2.8651	3.8089	3.3329
O7	2.4227	3.3756	2.6802	2.6761	1.4361	2.0818		2.2901	2.3466	3.2628	2.9022	1.4343	2.0798	2.0959
O8	2.4087	2.6994	3.3565	2.6447	1.4202	2.0786	2.2901		1.4278	2.0611	2.0989	2.3239	2.8806	3.2423
C9	3.5774	4.0452	4.3501	3.7704	2.2362	2.6427	2.3466	1.4278		1.1005	1.1105	1.5420	2.2084	2.2131
H10	4.3531	4.7471	5.2260	4.3429	3.1855	3.6873	3.2628	2.0611	1.1005		1.8007	2.2327	2.4475	2.8574
H11	4.1309	4.4751	4.8048	4.5563	2.6740	2.6054	2.9022	2.0989	1.1105	1.8007		2.1993	3.0791	2.4053
C12	3.5557	4.3711	4.0392	3.6374	2.3101	2.8651	1.4343	2.3239	1.5420	2.2327	2.1993		1.1061	1.1056
H13	3.9960	4.8679	4.5080	3.7657	3.0387	3.8089	2.0798	2.8806	2.2084	2.4475	3.0791	1.1061		1.7964
H14	4.4190	5.2364	4.7417	4.6234	3.0907	3.3329	2.0959	3.2423	2.2131	2.8574	2.4053	1.1056	1.7964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.367	C1	C5	O7	110.412
C1	C5	O8	110.330	H2	C1	H3	108.753
H2	C1	H4	109.378	H2	C1	C5	110.242
H3	C1	H4	109.133	H3	C1	C5	109.890
H4	C1	C5	109.425	C5	O7	C12	107.180
C5	O8	C9	103.475	H6	C5	O7	108.588
H6	C5	O8	109.415	O7	C5	O8	106.596
O7	C12	C9	104.021	O7	C12	H13	109.224
O7	C12	H14	110.547	O8	C9	H10	108.523
O8	C9	H11	110.939	O8	C9	C12	102.913
C9	C12	H13	111.967	C9	C12	H14	112.369
H10	C9	H11	109.060	H10	C9	C12	114.288
H11	C9	C12	110.973	H13	C12	H14	108.629

All results from a given calculation for C₄H₈O₂ (1,3-Dioxolane, 2-methyl-)

using model chemistry: PBEPBE/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	-0.378
2	H	0.132
3	H	0.136
4	H	0.139
5	C	0.348
6	H	0.085
7	O	-0.466
8	O	-0.441
9	C	-0.036
10	H	0.129
11	H	0.112
12	C	0.010
13	H	0.119
14	H	0.112

	x	y	z	Total
	0.953	-0.259	0.339	1.045
CHELPG
AIM
ESP

	x	y	z
x	8.943	0.048	-0.175
y	0.048	6.579	-0.124
z	-0.175	-0.124	6.655

<r²>	151.019
(<r²>)^1/2	12.289

All results from a given calculation for C4H8O2 (1,3-Dioxolane, 2-methyl-)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₄H₈O₂ (1,3-Dioxolane, 2-methyl-)