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	-268.808862
Energy at 298.15K	-268.818841
HF Energy	-267.985347
Nuclear repulsion energy	195.674053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3878	3624	24.93
2	A	3830	3578	49.51
3	A	3247	3034	15.16
4	A	3236	3023	24.26
5	A	3210	2999	21.46
6	A	3137	2931	15.26
7	A	3114	2910	38.56
8	A	3031	2833	71.17
9	A	1564	1461	2.19
10	A	1554	1453	2.22
11	A	1548	1446	3.25
12	A	1497	1399	21.12
13	A	1461	1365	23.98
14	A	1433	1339	10.97
15	A	1421	1328	23.57
16	A	1389	1298	35.99
17	A	1330	1243	55.42
18	A	1262	1179	15.88
19	A	1216	1136	13.77
20	A	1127	1053	34.57
21	A	1119	1045	6.84
22	A	1080	1009	114.90
23	A	977	913	2.99
24	A	952	889	20.29
25	A	881	823	13.25
26	A	564	527	145.92
27	A	531	496	37.11
28	A	493	461	5.03
29	A	371	347	25.63
30	A	349	326	67.77
31	A	258	242	3.47
32	A	241	225	0.41
33	A	163	152	3.78

Atom	x (Å)	y (Å)	z (Å)
O1	-0.420	1.371	-0.158
H2	0.518	1.608	-0.160
O3	1.935	-0.049	0.004
H4	2.132	-0.142	0.944
C5	0.705	-0.738	-0.237
H6	0.601	-0.781	-1.320
H7	0.731	-1.759	0.153
C8	-0.459	0.043	0.344
H9	-0.351	0.049	1.440
C10	-1.801	-0.550	-0.021
H11	-1.907	-0.581	-1.103
H12	-1.904	-1.559	0.376
H13	-2.600	0.066	0.383

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9682	2.7548	3.1652	2.3918	2.6505	3.3497	1.4202	2.0748	2.3702	2.6297	3.3272	2.5967
H2	0.9682		2.1860	2.6241	2.3548	2.6567	3.3883	1.9131	2.3972	3.1717	3.4006	4.0231	3.5204
O3	2.7548	2.1860		0.9650	1.4303	2.0165	2.0962	2.4200	2.7008	3.7696	4.0334	4.1417	4.5514
H4	3.1652	2.6241	0.9650		1.9468	2.8069	2.2814	2.6668	2.5393	4.0710	4.5500	4.3156	4.7696
C5	2.3918	2.3548	1.4303	1.9468		1.0884	1.0933	1.5179	2.1323	2.5225	2.7561	2.8030	3.4570
H6	2.6505	2.6567	2.0165	2.8069	1.0884		1.7731	2.1387	3.0351	2.7412	2.5257	3.1241	3.7234
H7	3.3497	3.3883	2.0962	2.2814	1.0933	1.7731		2.1685	2.4689	2.8117	3.1507	2.6525	3.8053
C8	1.4202	1.9131	2.4200	2.6668	1.5179	2.1387	2.1685		1.1010	1.5120	2.1401	2.1573	2.1405
H9	2.0748	2.3972	2.7008	2.5393	2.1323	3.0351	2.4689	1.1010		2.1441	3.0473	2.4756	2.4848
C10	2.3702	3.1717	3.7696	4.0710	2.5225	2.7412	2.8117	1.5120	2.1441		1.0879	1.0887	1.0865
H11	2.6297	3.4006	4.0334	4.5500	2.7561	2.5257	3.1507	2.1401	3.0473	1.0879		1.7733	1.7627
H12	3.3272	4.0231	4.1417	4.3156	2.8030	3.1241	2.6525	2.1573	2.4756	1.0887	1.7733		1.7678
H13	2.5967	3.5204	4.5514	4.7696	3.4570	3.7234	3.8053	2.1405	2.4848	1.0865	1.7627	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	108.943	O1	C8	H9	110.119
O1	C8	C10	107.825	H2	O1	C8	104.865
O3	C5	H6	105.578	O3	C5	H7	111.633
O3	C5	C8	110.298	H4	O3	C5	107.126
C5	C8	H9	107.957	C5	C8	C10	112.719
H6	C5	H7	108.720	H6	C5	C8	109.174
H7	C5	C8	111.243	C8	C10	H11	109.729
C8	C10	H12	111.050	C8	C10	H13	109.837
H9	C8	C10	109.273	H11	C10	H12	109.127
H11	C10	H13	108.325	H12	C10	H13	108.719

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

using model chemistry: MP2=FULL/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

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

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