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	-267.970146
Energy at 298.15K	-267.980006
Nuclear repulsion energy	191.945549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3282	3264	2.06
2	A	3131	3114	38.19
3	A	3058	3041	41.99
4	A	3053	3036	11.05
5	A	3046	3029	17.33
6	A	2982	2965	20.80
7	A	2963	2946	42.97
8	A	2829	2814	88.07
9	A	1534	1526	3.93
10	A	1513	1505	3.79
11	A	1502	1494	6.92
12	A	1443	1435	83.00
13	A	1418	1411	10.93
14	A	1365	1358	26.83
15	A	1352	1344	10.29
16	A	1341	1334	30.99
17	A	1300	1293	9.51
18	A	1199	1192	13.37
19	A	1120	1113	1.84
20	A	1073	1067	13.42
21	A	1012	1007	35.83
22	A	940	935	20.47
23	A	912	907	37.54
24	A	873	868	15.50
25	A	808	804	11.28
26	A	710	706	129.39
27	A	511	508	19.41
28	A	458	455	20.73
29	A	391	389	62.57
30	A	349	347	11.28
31	A	262	261	2.35
32	A	217	216	0.28
33	A	147	146	5.19

Atom	x (Å)	y (Å)	z (Å)
O1	-0.304	1.393	-0.146
H2	0.714	1.442	-0.218
O3	1.941	-0.055	-0.045
H4	2.167	-0.070	0.941
C5	0.666	-0.833	-0.185
H6	0.540	-0.947	-1.271
H7	0.726	-1.825	0.298
C8	-0.488	0.033	0.382
H9	-0.424	0.010	1.495
C10	-1.874	-0.465	-0.062
H11	-1.922	-0.470	-1.163
H12	-2.074	-1.479	0.324
H13	-2.648	0.221	0.315

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		1.0217	2.6729	3.0703	2.4285	2.7298	3.4075	1.4703	2.1496	2.4347	2.6696	3.4063	2.6615
H2	1.0217		1.9430	2.3961	2.2761	2.6165	3.3075	1.9472	2.5067	3.2193	3.3916	4.0745	3.6170
O3	2.6729	1.9430		1.0119	1.5003	2.0639	2.1742	2.4681	2.8234	3.8373	4.0431	4.2760	4.6117
H4	3.0703	2.3961	1.0119		2.0253	2.8820	2.3598	2.7155	2.6512	4.1826	4.6161	4.5112	4.8647
C5	2.4285	2.2761	1.5003	2.0253		1.0989	1.1044	1.5504	2.1727	2.5696	2.7906	2.8606	3.5136
H6	2.7298	2.6165	2.0639	2.8820	1.0989		1.8067	2.1789	3.0811	2.7422	2.5102	3.1075	3.7471
H7	3.4075	3.3075	2.1742	2.3598	1.1044	1.8067		2.2210	2.4742	2.9559	3.3135	2.8212	3.9459
C8	1.4703	1.9472	2.4681	2.7155	1.5504	2.1789	2.2210		1.1154	1.5384	2.1670	2.1919	2.1693
H9	2.1496	2.5067	2.8234	2.6512	2.1727	3.0811	2.4742	1.1154		2.1802	3.0885	2.5119	2.5269
C10	2.4347	3.2193	3.8373	4.1826	2.5696	2.7422	2.9559	1.5384	2.1802		1.1016	1.1028	1.1010
H11	2.6696	3.3916	4.0431	4.6161	2.7906	2.5102	3.3135	2.1670	3.0885	1.1016		1.8027	1.7853
H12	3.4063	4.0745	4.2760	4.5112	2.8606	3.1075	2.8212	2.1919	2.5119	1.1028	1.8027		1.7944
H13	2.6615	3.6170	4.6117	4.8647	3.5136	3.7471	3.9459	2.1693	2.5269	1.1010	1.7853	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	106.991	O1	C8	H9	111.744
O1	C8	C10	108.017	H2	O1	C8	101.241
O3	C5	H6	104.062	O3	C5	H7	112.285
O3	C5	C8	107.990	H4	O3	C5	105.805
C5	C8	H9	108.076	C5	C8	C10	112.592
H6	C5	H7	110.169	H6	C5	C8	109.480
H7	C5	C8	112.488	C8	C10	H11	109.218
C8	C10	H12	111.104	C8	C10	H13	109.433
H9	C8	C10	109.445	H11	C10	H12	109.724
H11	C10	H13	108.295	H12	C10	H13	109.017

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

using model chemistry: BLYP/3-21G

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	-0.521
2	H	0.309
3	O	-0.483
4	H	0.323
5	C	-0.181
6	H	0.210
7	H	0.166
8	C	0.002
9	H	0.141
10	C	-0.516
11	H	0.186
12	H	0.164
13	H	0.198

	x	y	z	Total
	0.673	-2.003	1.513	2.599
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	134.492
(<r²>)^1/2	11.597

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

using model chemistry: BLYP/3-21G

States and conformations

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