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	-307.555797
Energy at 298.15K	-307.566203
Nuclear repulsion energy	263.732889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3038	15.24
2	A	3171	3034	11.38
3	A	3153	3016	25.89
4	A	3107	2972	35.97
5	A	3080	2946	9.36
6	A	3061	2929	65.84
7	A	3026	2895	54.44
8	A	2957	2829	94.75
9	A	1530	1464	0.45
10	A	1511	1445	4.56
11	A	1485	1420	2.75
12	A	1484	1419	8.36
13	A	1443	1381	78.35
14	A	1389	1329	3.88
15	A	1382	1322	11.68
16	A	1378	1318	0.33
17	A	1336	1278	0.45
18	A	1255	1200	24.41
19	A	1227	1174	1.96
20	A	1189	1137	119.48
21	A	1164	1113	31.37
22	A	1139	1089	63.72
23	A	1115	1067	50.72
24	A	1091	1044	20.14
25	A	1067	1020	46.00
26	A	962	920	7.94
27	A	889	850	49.56
28	A	882	844	4.69
29	A	858	821	8.17
30	A	698	668	1.57
31	A	680	651	3.34
32	A	505	483	4.37
33	A	326	312	6.56
34	A	222	213	0.71
35	A	204	195	4.93
36	A	53	51	5.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.082	0.013	-0.173
H2	-2.626	-0.897	0.090
H3	-2.612	0.872	0.240
H4	-2.037	0.107	-1.259
C5	-0.689	-0.041	0.385
H6	-0.695	-0.151	1.485
O7	0.031	1.133	0.050
O8	0.036	-1.106	-0.178
C9	1.387	-0.757	0.051
H10	2.012	-1.303	-0.655
H11	1.682	-1.023	1.076
C12	1.389	0.761	-0.154
H13	1.678	1.042	-1.172
H14	2.038	1.281	0.558

	C1	H2	H3	H4	C5	H6	O7	O8	C9	H10	H11	C12	H13	H14
C1		1.0914	1.0911	1.0911	1.5023	2.1679	2.4029	2.3953	3.5609	4.3278	4.0990	3.5509	4.0242	4.3722
H2	1.0914		1.7755	1.7814	2.1382	2.4961	3.3441	2.6829	4.0154	4.7150	4.4208	4.3502	4.8855	5.1678
H3	1.0911	1.7755		1.7785	2.1345	2.5047	2.6634	3.3318	4.3228	5.1886	4.7678	4.0220	4.5195	4.6788
H4	1.0911	1.7814	1.7785		2.1315	3.0653	2.6544	2.6338	3.7668	4.3302	4.5343	3.6584	3.8315	4.6131
C5	1.5023	2.1382	2.1345	2.1315		1.1050	1.4177	1.4059	2.2211	3.1577	2.6572	2.2913	3.0324	3.0346
H6	2.1679	2.4961	2.5047	3.0653	1.1050		2.0578	2.0521	2.5995	3.6383	2.5645	2.8036	3.7560	3.2210
O7	2.4029	3.3441	2.6634	2.6544	1.4177	2.0578		2.2513	2.3266	3.2185	2.9028	1.4223	2.0523	2.0748
O8	2.3953	2.6829	3.3318	2.6338	1.4059	2.0521	2.2513		1.4145	2.0431	2.0711	2.3063	2.8807	3.2009
C9	3.5609	4.0154	4.3228	3.7668	2.2211	2.5995	2.3266	1.4145		1.0900	1.0989	1.5324	2.1946	2.1982
H10	4.3278	4.7150	5.1886	4.3302	3.1577	3.6383	3.2185	2.0431	1.0900		1.7848	2.2139	2.4242	2.8543
H11	4.0990	4.4208	4.7678	4.5343	2.6572	2.5645	2.9028	2.0711	1.0989	1.7848		2.1870	3.0519	2.3875
C12	3.5509	4.3502	4.0220	3.6584	2.2913	2.8036	1.4223	2.3063	1.5324	2.2139	2.1870		1.0940	1.0945
H13	4.0242	4.8855	4.5195	3.8315	3.0324	3.7560	2.0523	2.8807	2.1946	2.4242	3.0519	1.0940		1.7824
H14	4.3722	5.1678	4.6788	4.6131	3.0346	3.2210	2.0748	3.2009	2.1982	2.8543	2.3875	1.0945	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.593	C1	C5	O7	110.720
C1	C5	O8	110.864	H2	C1	H3	108.879
H2	C1	H4	109.420	H2	C1	C5	110.039
H3	C1	H4	109.179	H3	C1	C5	109.769
H4	C1	C5	109.536	C5	O7	C12	107.570
C5	O8	C9	103.908	H6	C5	O7	108.680
H6	C5	O8	109.035	O7	C5	O8	105.752
O7	C12	C9	103.827	O7	C12	H13	108.593
O7	C12	H14	110.369	O8	C9	H10	108.632
O8	C9	H11	110.351	O8	C9	C12	102.932
C9	C12	H13	112.286	C9	C12	H14	112.540
H10	C9	H11	109.249	H10	C9	C12	114.112
H11	C9	C12	111.368	H13	C12	H14	109.069

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

using model chemistry: B1B95/6-31+G**

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	-0.477
2	H	0.171
3	H	0.173
4	H	0.183
5	C	0.028
6	H	0.127
7	O	-0.349
8	O	-0.319
9	C	-0.081
10	H	0.161
11	H	0.148
12	C	-0.065
13	H	0.152
14	H	0.147

	x	y	z	Total
	1.146	-0.258	0.562	1.302
CHELPG
AIM
ESP

	x	y	z
x	9.252	0.027	-0.091
y	0.027	7.303	-0.106
z	-0.091	-0.106	7.222

<r²>	149.466
(<r²>)^1/2	12.226

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

using model chemistry: B1B95/6-31+G**

States and conformations

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