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	-307.668604
Energy at 298.15K	-307.679034
Nuclear repulsion energy	262.424546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3027	21.12
2	A	3145	3020	17.58
3	A	3134	3010	33.02
4	A	3086	2964	54.44
5	A	3069	2948	9.17
6	A	3042	2921	62.67
7	A	3010	2890	59.73
8	A	2956	2838	100.09
9	A	1560	1498	0.74
10	A	1541	1480	1.67
11	A	1517	1456	1.49
12	A	1516	1456	4.07
13	A	1459	1401	72.60
14	A	1421	1365	4.63
15	A	1412	1356	14.98
16	A	1396	1341	7.81
17	A	1350	1297	1.39
18	A	1262	1212	19.26
19	A	1235	1186	1.16
20	A	1188	1141	62.09
21	A	1166	1119	94.51
22	A	1149	1104	48.26
23	A	1124	1080	54.52
24	A	1074	1031	18.62
25	A	1050	1008	50.07
26	A	955	917	9.73
27	A	900	864	3.26
28	A	887	852	49.14
29	A	848	814	11.13
30	A	706	678	1.46
31	A	675	648	2.66
32	A	501	481	5.01
33	A	334	321	5.29
34	A	236	226	0.42
35	A	214	206	3.09
36	A	55	53	4.91

Atom	x (Å)	y (Å)	z (Å)
C1	-2.075	0.013	-0.222
H2	-2.633	-0.903	-0.004
H3	-2.630	0.867	0.178
H4	-1.976	0.126	-1.305
C5	-0.702	-0.050	0.409
H6	-0.770	-0.171	1.506
O7	0.038	1.141	0.135
O8	0.041	-1.121	-0.138
C9	1.402	-0.749	0.042
H10	2.012	-1.311	-0.668
H11	1.737	-0.976	1.067
C12	1.372	0.766	-0.211
H13	1.557	1.006	-1.266
H14	2.089	1.317	0.408

	C1	H2	H3	H4	C5	H6	O7	O8	C9	H10	H11	C12	H13	H14
C1		1.0945	1.0940	1.0937	1.5126	2.1727	2.4219	2.4024	3.5689	4.3197	4.1433	3.5279	3.9079	4.4086
H2	1.0945		1.7795	1.7841	2.1515	2.5076	3.3667	2.6863	4.0379	4.7102	4.4996	4.3435	4.7746	5.2341
H3	1.0940	1.7795		1.7820	2.1477	2.5097	2.6825	3.3447	4.3454	5.1972	4.8221	4.0217	4.4315	4.7460
H4	1.0937	1.7841	1.7820		2.1430	3.0729	2.6758	2.6432	3.7403	4.2872	4.5413	3.5793	3.6413	4.5691
C5	1.5126	2.1515	2.1477	2.1430		1.1055	1.4289	1.4136	2.2463	3.1805	2.6898	2.3128	3.0041	3.1074
H6	2.1727	2.5076	2.5097	3.0729	1.1055		2.0625	2.0649	2.6817	3.7103	2.6691	2.9004	3.8060	3.4046
O7	2.4219	3.3667	2.6825	2.6758	1.4289	2.0625		2.2789	2.3325	3.2492	2.8699	1.4279	2.0710	2.0765
O8	2.4024	2.6863	3.3447	2.6432	1.4136	2.0649	2.2789		1.4220	2.0499	2.0850	2.3102	2.8457	3.2304
C9	3.5689	4.0379	4.3454	3.7403	2.2463	2.6817	2.3325	1.4220		1.0926	1.1014	1.5363	2.1950	2.2074
H10	4.3197	4.7102	5.1972	4.2872	3.1805	3.7103	3.2492	2.0499	1.0926		1.7880	2.2213	2.4367	2.8407
H11	4.1433	4.4996	4.8221	4.5413	2.6898	2.6691	2.8699	2.0850	1.1014	1.7880		2.1912	3.0668	2.4113
C12	3.5279	4.3435	4.0217	3.5793	2.3128	2.9004	1.4279	2.3102	1.5363	2.2213	2.1912		1.0978	1.0963
H13	3.9079	4.7746	4.4315	3.6413	3.0041	3.8060	2.0710	2.8457	2.1950	2.4367	3.0668	1.0978		1.7841
H14	4.4086	5.2341	4.7460	4.5691	3.1074	3.4046	2.0765	3.2304	2.2074	2.8407	2.4113	1.0963	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.221	C1	C5	O7	110.811
C1	C5	O8	110.326	H2	C1	H3	108.800
H2	C1	H4	109.238	H2	C1	C5	110.195
H3	C1	H4	109.089	H3	C1	C5	109.923
H4	C1	C5	109.573	C5	O7	C12	108.107
C5	O8	C9	104.782	H6	C5	O7	108.259
H6	C5	O8	109.499	O7	C5	O8	106.592
O7	C12	C9	103.731	O7	C12	H13	109.473
O7	C12	H14	110.008	O8	C9	H10	108.506
O8	C9	H11	110.798	O8	C9	C12	102.621
C9	C12	H13	111.804	C9	C12	H14	112.898
H10	C9	H11	109.165	H10	C9	C12	114.283
H11	C9	C12	111.285	H13	C12	H14	108.809

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

using model chemistry: B3LYP/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	ESP
1	C	-0.458	-0.396	-0.529
2	H	0.155	0.097	0.132
3	H	0.158	0.104	0.142
4	H	0.161	0.125	0.163
5	C	0.376	0.583	0.573
6	H	0.110	-0.032	-0.017
7	O	-0.502	-0.461	-0.454
8	O	-0.480	-0.413	-0.391
9	C	-0.068	0.068	0.022
10	H	0.157	0.061	0.075
11	H	0.136	0.029	0.040
12	C	-0.029	0.220	0.211
13	H	0.142	0.018	0.025
14	H	0.140	-0.001	0.007

	x	y	z	Total
	1.062	-0.236	0.265	1.120
CHELPG	1.071	-0.231	0.252	1.125
AIM
ESP	1.082	-0.225	0.245	1.132

	x	y	z
x	8.424	0.035	-0.201
y	0.035	6.286	-0.110
z	-0.201	-0.110	6.388

<r²>	150.042
(<r²>)^1/2	12.249

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

using model chemistry: B3LYP/6-31G*

States and conformations

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