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	-307.615594
Energy at 298.15K	-307.626062
Nuclear repulsion energy	264.326293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3033	17.76
2	A	3156	3030	15.13
3	A	3139	3014	28.72
4	A	3089	2966	46.09
5	A	3069	2946	8.44
6	A	3046	2925	63.99
7	A	3008	2888	57.65
8	A	2943	2826	98.41
9	A	1527	1466	0.50
10	A	1506	1446	5.81
11	A	1481	1422	2.94
12	A	1480	1421	8.27
13	A	1442	1385	76.97
14	A	1390	1335	8.70
15	A	1385	1329	2.99
16	A	1377	1322	1.26
17	A	1338	1284	0.34
18	A	1258	1207	24.68
19	A	1229	1180	1.70
20	A	1187	1139	112.98
21	A	1161	1115	35.12
22	A	1138	1093	63.07
23	A	1114	1070	47.50
24	A	1087	1043	25.00
25	A	1063	1021	44.20
26	A	960	922	8.75
27	A	890	854	41.40
28	A	888	852	9.63
29	A	859	824	10.17
30	A	703	675	2.11
31	A	673	646	2.89
32	A	505	485	4.67
33	A	327	314	5.69
34	A	227	218	0.91
35	A	209	201	3.47
36	A	67	64	4.23

Atom	x (Å)	y (Å)	z (Å)
C1	-2.073	0.014	-0.181
H2	-2.623	-0.893	0.071
H3	-2.604	0.874	0.226
H4	-2.011	0.111	-1.264
C5	-0.686	-0.046	0.389
H6	-0.703	-0.164	1.486
O7	0.033	1.133	0.073
O8	0.036	-1.105	-0.178
C9	1.383	-0.752	0.057
H10	2.015	-1.307	-0.633
H11	1.668	-0.998	1.088
C12	1.380	0.759	-0.171
H13	1.639	1.017	-1.201
H14	2.053	1.287	0.508

	C1	H2	H3	H4	C5	H6	O7	O8	C9	H10	H11	C12	H13	H14
C1		1.0898	1.0894	1.0894	1.5006	2.1651	2.3982	2.3879	3.5480	4.3203	4.0781	3.5325	3.9786	4.3727
H2	1.0898		1.7740	1.7785	2.1374	2.4942	3.3400	2.6787	4.0079	4.7090	4.4109	4.3366	4.8402	5.1773
H3	1.0894	1.7740		1.7758	2.1331	2.5060	2.6539	3.3243	4.3091	5.1800	4.7432	4.0054	4.4792	4.6839
H4	1.0894	1.7785	1.7758		2.1242	3.0577	2.6471	2.6170	3.7428	4.3150	4.5053	3.6209	3.7615	4.5869
C5	1.5006	2.1374	2.1331	2.1242		1.1034	1.4167	1.4022	2.2115	3.1519	2.6340	2.2870	3.0111	3.0485
H6	2.1651	2.4942	2.5060	3.0577	1.1034		2.0546	2.0498	2.5958	3.6312	2.5445	2.8171	3.7550	3.2641
O7	2.3982	3.3400	2.6539	2.6471	1.4167	2.0546		2.2522	2.3190	3.2222	2.8716	1.4194	2.0536	2.0726
O8	2.3879	2.6787	3.3243	2.6170	1.4022	2.0498	2.2522		1.4118	2.0406	2.0685	2.2975	2.8492	3.2030
C9	3.5480	4.0079	4.3091	3.7428	2.2115	2.5958	2.3190	1.4118		1.0881	1.0977	1.5280	2.1858	2.1931
H10	4.3203	4.7090	5.1800	4.3150	3.1519	3.6312	3.2222	2.0406	1.0881		1.7830	2.2098	2.4214	2.8339
H11	4.0781	4.4109	4.7432	4.5053	2.6340	2.5445	2.8716	2.0685	1.0977	1.7830		2.1803	3.0494	2.3878
C12	3.5325	4.3366	4.0054	3.6209	2.2870	2.8171	1.4194	2.2975	1.5280	2.2098	2.1803		1.0928	1.0928
H13	3.9786	4.8402	4.4792	3.7615	3.0111	3.7550	2.0536	2.8492	2.1858	2.4214	3.0494	1.0928		1.7796
H14	4.3727	5.1773	4.6839	4.5869	3.0485	3.2641	2.0726	3.2030	2.1931	2.8339	2.3878	1.0928	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.593	C1	C5	O7	110.551
C1	C5	O8	110.652	H2	C1	H3	108.993
H2	C1	H4	109.401	H2	C1	C5	110.191
H3	C1	H4	109.189	H3	C1	C5	109.879
H4	C1	C5	109.169	C5	O7	C12	107.488
C5	O8	C9	103.611	H6	C5	O7	108.592
H6	C5	O8	109.215	O7	C5	O8	106.062
O7	C12	C9	103.713	O7	C12	H13	108.964
O7	C12	H14	110.503	O8	C9	H10	108.742
O8	C9	H11	110.398	O8	C9	C12	102.729
C9	C12	H13	111.954	C9	C12	H14	112.551
H10	C9	H11	109.319	H10	C9	C12	114.232
H11	C9	C12	111.217	H13	C12	H14	109.021

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

using model chemistry: B1B95/6-311G**

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	-0.313
2	H	0.129
3	H	0.131
4	H	0.128
5	C	0.180
6	H	0.106
7	O	-0.369
8	O	-0.339
9	C	-0.134
10	H	0.135
11	H	0.126
12	C	-0.017
13	H	0.122
14	H	0.114

	x	y	z	Total
	1.120	-0.272	0.470	1.244
CHELPG
AIM
ESP

	x	y	z
x	8.917	0.031	-0.099
y	0.031	6.719	-0.143
z	-0.099	-0.143	6.781

<r²>	148.509
(<r²>)^1/2	12.186

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

using model chemistry: B1B95/6-311G**

States and conformations

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