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	-269.511995
Energy at 298.15K	-269.521538
Nuclear repulsion energy	192.071022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3652	3645	17.95
2	A	3610	3603	35.18
3	A	3043	3037	20.29
4	A	3032	3026	40.68
5	A	3020	3014	12.21
6	A	2964	2958	24.64
7	A	2938	2932	44.73
8	A	2859	2853	70.86
9	A	1438	1435	2.24
10	A	1428	1425	4.71
11	A	1422	1419	2.73
12	A	1373	1371	24.78
13	A	1353	1351	29.52
14	A	1337	1335	11.03
15	A	1314	1311	1.03
16	A	1287	1285	28.58
17	A	1243	1241	36.35
18	A	1174	1172	12.91
19	A	1106	1104	15.10
20	A	1047	1045	15.44
21	A	1025	1023	36.89
22	A	974	973	103.13
23	A	900	898	8.23
24	A	875	873	15.64
25	A	806	805	17.74
26	A	508	507	39.43
27	A	472	471	89.50
28	A	461	460	13.82
29	A	347	347	11.05
30	A	304	304	61.33
31	A	238	238	4.02
32	A	203	202	0.35
33	A	135	135	4.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.472	1.401	-0.158
H2	0.459	1.703	-0.145
O3	1.983	-0.043	0.009
H4	2.206	-0.159	0.952
C5	0.727	-0.732	-0.248
H6	0.644	-0.773	-1.349
H7	0.756	-1.767	0.151
C8	-0.466	0.042	0.340
H9	-0.354	0.063	1.450
C10	-1.816	-0.592	-0.016
H11	-1.941	-0.647	-1.113
H12	-1.893	-1.611	0.405
H13	-2.639	0.018	0.395

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9787	2.8523	3.2916	2.4478	2.7175	3.4108	1.4470	2.0951	2.4073	2.6950	3.3775	2.6293
H2	0.9787		2.3229	2.7789	2.4520	2.7598	3.4953	1.9625	2.4277	3.2338	3.4962	4.1012	3.5674
O3	2.8523	2.3229		0.9761	1.4547	2.0418	2.1204	2.4728	2.7475	3.8378	4.1258	4.1997	4.6378
H4	3.2916	2.7789	0.9761		1.9888	2.8483	2.3090	2.7491	2.6176	4.1593	4.6589	4.3831	4.8798
C5	2.4478	2.4520	1.4547	1.9888		1.1048	1.1096	1.5393	2.1647	2.5574	2.8067	2.8403	3.5080
H6	2.7175	2.7598	2.0418	2.8483	1.1048		1.8027	2.1792	3.0872	2.8033	2.5991	3.1965	3.8005
H7	3.4108	3.4953	2.1204	2.3090	1.1096	1.8027		2.1911	2.5040	2.8321	3.1822	2.6657	3.8429
C8	1.4470	1.9625	2.4728	2.7491	1.5393	2.1792	2.1911		1.1162	1.5325	2.1820	2.1845	2.1730
H9	2.0951	2.4277	2.7475	2.6176	2.1647	3.0872	2.5040	1.1162		2.1716	3.0976	2.5027	2.5167
C10	2.4073	3.2338	3.8378	4.1593	2.5574	2.8033	2.8321	1.5325	2.1716		1.1055	1.1059	1.1039
H11	2.6950	3.4962	4.1258	4.6589	2.8067	2.5991	3.1822	2.1820	3.0976	1.1055		1.7996	1.7901
H12	3.3775	4.1012	4.1997	4.3831	2.8403	3.1965	2.6657	2.1845	2.5027	1.1059	1.7996		1.7917
H13	2.6293	3.5674	4.6378	4.8798	3.5080	3.8005	3.8429	2.1730	2.5167	1.1039	1.7901	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	110.067	O1	C8	H9	108.957
O1	C8	C10	107.757	H2	O1	C8	106.394
O3	C5	H6	105.004	O3	C5	H7	110.851
O3	C5	C8	111.338	H4	O3	C5	108.194
C5	C8	H9	108.152	C5	C8	C10	112.720
H6	C5	H7	108.990	H6	C5	C8	109.919
H7	C5	C8	110.574	C8	C10	H11	110.571
C8	C10	H12	110.738	C8	C10	H13	109.951
H9	C8	C10	109.131	H11	C10	H12	108.937
H11	C10	H13	108.233	H12	C10	H13	108.342

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

using model chemistry: BLYP/aug-cc-pVDZ

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	O	-0.467
2	H	0.090
3	O	-0.452
4	H	0.079
5	C	1.259
6	H	-0.506
7	H	-0.470
8	C	0.983
9	H	-0.601
10	C	0.965
11	H	-0.270
12	H	-0.291
13	H	-0.319

	x	y	z	Total
	0.302	-1.783	1.480	2.336
CHELPG
AIM
ESP

	x	y	z
x	8.902	0.198	0.151
y	0.198	8.006	-0.047
z	0.151	-0.047	7.397

<r²>	137.013
(<r²>)^1/2	11.705

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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