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	-268.864764
Energy at 298.15K	-268.874615
HF Energy	-267.996180
Nuclear repulsion energy	195.104461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3949	3679	33.80
2	A	3913	3646	52.22
3	A	3233	3012	18.26
4	A	3219	2999	36.90
5	A	3207	2987	14.13
6	A	3133	2919	29.68
7	A	3125	2911	26.67
8	A	3058	2849	61.74
9	A	1556	1450	2.76
10	A	1554	1447	3.00
11	A	1542	1436	4.46
12	A	1500	1398	12.27
13	A	1468	1368	24.71
14	A	1434	1336	9.41
15	A	1422	1324	24.24
16	A	1391	1296	29.31
17	A	1326	1235	56.28
18	A	1259	1173	15.26
19	A	1221	1137	16.35
20	A	1131	1053	40.45
21	A	1116	1039	7.42
22	A	1092	1017	114.14
23	A	979	912	3.52
24	A	952	887	20.82
25	A	879	819	13.19
26	A	542	505	32.46
27	A	498	464	102.90
28	A	485	452	63.80
29	A	372	346	12.44
30	A	296	275	88.72
31	A	256	239	5.51
32	A	232	216	0.56
33	A	154	143	6.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.466	1.376	-0.157
H2	0.440	1.703	-0.139
O3	1.948	-0.042	0.013
H4	2.207	-0.195	0.925
C5	0.720	-0.716	-0.250
H6	0.619	-0.744	-1.334
H7	0.736	-1.742	0.124
C8	-0.458	0.049	0.339
H9	-0.344	0.057	1.432
C10	-1.788	-0.588	-0.014
H11	-1.907	-0.627	-1.095
H12	-1.852	-1.598	0.387
H13	-2.601	0.004	0.400

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9627	2.8044	3.2834	2.4061	2.6566	3.3538	1.4171	2.0687	2.3721	2.6397	3.3268	2.5982
H2	0.9627		2.3111	2.8029	2.4369	2.7289	3.4678	1.9419	2.4064	3.1977	3.4417	4.0532	3.5242
O3	2.8044	2.3111		0.9602	1.4249	2.0177	2.0910	2.4295	2.6973	3.7754	4.0528	4.1234	4.5650
H4	3.2834	2.8029	0.9602		1.9651	2.8146	2.2801	2.7393	2.6127	4.1221	4.6028	4.3281	4.8400
C5	2.4061	2.4369	1.4249	1.9651		1.0886	1.0929	1.5228	2.1351	2.5221	2.7605	2.7931	3.4591
H6	2.6566	2.7289	2.0177	2.8146	1.0886		1.7702	2.1418	3.0363	2.7495	2.5396	3.1303	3.7323
H7	3.3538	3.4678	2.0910	2.2801	1.0929	1.7702		2.1633	2.4732	2.7786	3.1166	2.6054	3.7760
C8	1.4171	1.9419	2.4295	2.7393	1.5228	2.1418	2.1633		1.0991	1.5160	2.1475	2.1585	2.1438
H9	2.0687	2.4064	2.6973	2.6127	2.1351	3.0363	2.4732	1.0991		2.1430	3.0493	2.4716	2.4824
C10	2.3721	3.1977	3.7754	4.1221	2.5221	2.7495	2.7786	1.5160	2.1430		1.0887	1.0891	1.0871
H11	2.6397	3.4417	4.0528	4.6028	2.7605	2.5396	3.1166	2.1475	3.0493	1.0887		1.7736	1.7646
H12	3.3268	4.0532	4.1234	4.3281	2.7931	3.1303	2.6054	2.1585	2.4716	1.0891	1.7736		1.7687
H13	2.5982	3.5242	4.5650	4.8400	3.4591	3.7323	3.7760	2.1438	2.4824	1.0871	1.7646	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	109.803	O1	C8	H9	109.957
O1	C8	C10	107.896	H2	O1	C8	107.839
O3	C5	H6	106.018	O3	C5	H7	111.616
O3	C5	C8	110.978	H4	O3	C5	109.404
C5	C8	H9	107.956	C5	C8	C10	112.194
H6	C5	H7	108.477	H6	C5	C8	109.074
H7	C5	C8	110.519	C8	C10	H11	109.983
C8	C10	H12	110.841	C8	C10	H13	109.793
H9	C8	C10	109.026	H11	C10	H12	109.056
H11	C10	H13	108.386	H12	C10	H13	108.733

All results from a given calculation for C₃H₈O₂ (Propylene glycol)

using model chemistry: MP3=FULL/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

All results from a given calculation for C3H8O2 (Propylene glycol)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₃H₈O₂ (Propylene glycol)