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	-306.093500
Energy at 298.15K	-306.103801
Nuclear repulsion energy	265.144074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3055	3.22
2	A	3102	3052	5.71
3	A	3051	3002	16.90
4	A	3002	2954	3.38
5	A	2992	2944	28.92
6	A	2946	2899	61.92
7	A	2907	2861	44.62
8	A	2798	2753	93.86
9	A	1458	1435	2.63
10	A	1436	1413	12.62
11	A	1411	1388	23.09
12	A	1409	1386	2.67
13	A	1387	1365	60.48
14	A	1333	1311	10.36
15	A	1316	1295	2.20
16	A	1311	1290	0.66
17	A	1282	1261	0.35
18	A	1210	1191	30.27
19	A	1183	1164	16.77
20	A	1168	1150	92.01
21	A	1129	1111	23.14
22	A	1111	1094	64.71
23	A	1095	1077	28.61
24	A	1081	1064	32.43
25	A	1070	1053	37.65
26	A	949	934	3.27
27	A	864	850	25.78
28	A	854	840	2.34
29	A	843	830	10.40
30	A	704	693	1.31
31	A	685	674	2.59
32	A	502	494	3.43
33	A	318	313	5.33
34	A	208	205	1.80
35	A	197	194	2.81
36	A	51	50	2.36

Atom	x (Å)	y (Å)	z (Å)
C1	-2.069	0.013	-0.149
H2	-2.616	-0.897	0.140
H3	-2.592	0.889	0.260
H4	-2.037	0.090	-1.247
C5	-0.674	-0.036	0.374
H6	-0.656	-0.136	1.492
O7	0.026	1.124	0.004
O8	0.030	-1.099	-0.189
C9	1.368	-0.762	0.045
H10	2.007	-1.301	-0.671
H11	1.672	-1.042	1.078
C12	1.380	0.762	-0.121
H13	1.745	1.079	-1.115
H14	2.005	1.252	0.651

	C1	H2	H3	H4	C5	H6	O7	O8	C9	H10	H11	C12	H13	H14
C1		1.1001	1.0999	1.1008	1.4902	2.1708	2.3758	2.3748	3.5278	4.3134	4.0755	3.5286	4.0760	4.3323
H2	1.1001		1.7906	1.7974	2.1371	2.5003	3.3287	2.6733	3.9867	4.7102	4.3915	4.3338	4.9491	5.1214
H3	1.0999	1.7906		1.7940	2.1324	2.5137	2.6408	3.3209	4.2955	5.1780	4.7520	3.9918	4.5539	4.6277
H4	1.1008	1.7974	1.7940		2.1211	3.0758	2.6242	2.6077	3.7394	4.3142	4.5208	3.6591	3.9110	4.6137
C5	1.4902	2.1371	2.1324	2.1211		1.1230	1.4040	1.3940	2.1917	3.1432	2.6481	2.2578	3.0515	2.9850
H6	2.1708	2.5003	2.5137	3.0758	1.1230		2.0658	2.0556	2.5650	3.6231	2.5322	2.7478	3.7468	3.1162
O7	2.3758	3.3287	2.6408	2.6242	1.4040	2.0658		2.2314	2.3148	3.2029	2.9252	1.4068	2.0519	2.0863
O8	2.3748	2.6733	3.3209	2.6077	1.3940	2.0556	2.2314		1.3998	2.0450	2.0750	2.3001	2.9228	3.1835
C9	3.5278	3.9867	4.2955	3.7394	2.1917	2.5650	2.3148	1.3998		1.1012	1.1122	1.5328	2.2084	2.1972
H10	4.3134	4.7102	5.1780	4.3142	3.1432	3.6231	3.2029	2.0450	1.1012		1.7994	2.2251	2.4345	2.8749
H11	4.0755	4.3915	4.7520	4.5208	2.6481	2.5322	2.9252	2.0750	1.1122	1.7994		2.1859	3.0519	2.3571
C12	3.5286	4.3338	3.9918	3.6591	2.2578	2.7478	1.4068	2.3001	1.5328	2.2251	2.1859		1.1059	1.1079
H13	4.0760	4.9491	4.5539	3.9110	3.0515	3.7468	2.0519	2.9228	2.2084	2.4345	3.0519	1.1059		1.7942
H14	4.3323	5.1214	4.6277	4.6137	2.9850	3.1162	2.0863	3.1835	2.1972	2.8749	2.3571	1.1079	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.573	C1	C5	O7	110.305
C1	C5	O8	110.803	H2	C1	H3	108.955
H2	C1	H4	109.498	H2	C1	C5	110.275
H3	C1	H4	109.212	H3	C1	C5	109.913
H4	C1	C5	108.971	C5	O7	C12	106.882
C5	O8	C9	103.348	H6	C5	O7	109.168
H6	C5	O8	109.035	O7	C5	O8	105.776
O7	C12	C9	103.813	O7	C12	H13	108.902
O7	C12	H14	111.573	O8	C9	H10	109.123
O8	C9	H11	110.878	O8	C9	C12	103.222
C9	C12	H13	112.630	C9	C12	H14	111.607
H10	C9	H11	108.774	H10	C9	C12	114.295
H11	C9	C12	110.457	H13	C12	H14	108.284

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

using model chemistry: LSDA/6-31G(2df,p)

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	-0.513
2	H	0.162
3	H	0.165
4	H	0.165
5	C	0.118
6	H	0.076
7	O	-0.166
8	O	-0.144
9	C	-0.215
10	H	0.152
11	H	0.125
12	C	-0.196
13	H	0.141
14	H	0.130

	x	y	z	Total
	0.822	-0.206	0.421	0.946
CHELPG
AIM
ESP

	x	y	z
x	9.088	0.040	-0.114
y	0.040	6.763	-0.123
z	-0.114	-0.123	6.883

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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