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	-269.381497
Energy at 298.15K	-269.391173
Nuclear repulsion energy	191.219812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3449	3423	2.97
2	A	3387	3362	11.76
3	A	3067	3043	39.36
4	A	3063	3040	21.38
5	A	3049	3026	21.38
6	A	2978	2955	27.39
7	A	2960	2938	43.96
8	A	2858	2837	83.71
9	A	1510	1498	4.39
10	A	1494	1482	4.58
11	A	1488	1476	0.91
12	A	1418	1407	9.53
13	A	1405	1394	31.30
14	A	1361	1351	20.47
15	A	1349	1339	7.89
16	A	1323	1313	32.87
17	A	1278	1268	42.37
18	A	1195	1186	12.61
19	A	1126	1118	2.02
20	A	1068	1060	17.93
21	A	1027	1019	47.92
22	A	943	936	23.25
23	A	924	917	49.17
24	A	873	866	28.38
25	A	805	799	22.21
26	A	562	558	186.39
27	A	499	495	7.37
28	A	470	467	12.33
29	A	349	347	10.88
30	A	335	332	88.10
31	A	241	239	4.21
32	A	216	215	0.34
33	A	147	146	5.57

Atom	x (Å)	y (Å)	z (Å)
O1	-0.400	1.405	-0.154
H2	0.572	1.626	-0.182
O3	1.975	-0.047	-0.005
H4	2.227	-0.142	0.951
C5	0.699	-0.780	-0.233
H6	0.610	-0.834	-1.328
H7	0.745	-1.804	0.182
C8	-0.477	0.025	0.356
H9	-0.376	0.033	1.466
C10	-1.852	-0.535	-0.029
H11	-1.957	-0.571	-1.126
H12	-1.995	-1.550	0.380
H13	-2.645	0.118	0.369

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9972	2.7874	3.2428	2.4464	2.7220	3.4232	1.4727	2.1227	2.4256	2.6959	3.3998	2.6395
H2	0.9972		2.1911	2.6741	2.4098	2.7145	3.4536	1.9879	2.4801	3.2506	3.4798	4.1223	3.5949
O3	2.7874	2.1911		0.9929	1.4887	2.0574	2.1518	2.4786	2.7735	3.8574	4.1213	4.2620	4.6373
H4	3.2428	2.6741	0.9929		2.0359	2.8789	2.3557	2.7735	2.6591	4.2134	4.6905	4.4875	4.9134
C5	2.4464	2.4098	1.4887	2.0359		1.0996	1.1059	1.5415	2.1683	2.5705	2.8092	2.8682	3.5138
H6	2.7220	2.7145	2.0574	2.8789	1.0996		1.7991	2.1802	3.0866	2.7992	2.5876	3.1959	3.7915
H7	3.4232	3.4536	2.1518	2.3557	1.1059	1.7991		2.2064	2.5060	2.8984	3.2452	2.7594	3.9013
C8	1.4727	1.9879	2.4786	2.7735	1.5415	2.1802	2.2064		1.1145	1.5339	2.1775	2.1881	2.1701
H9	2.1227	2.4801	2.7735	2.6591	2.1683	3.0866	2.5060	1.1145		2.1762	3.0953	2.5117	2.5217
C10	2.4256	3.2506	3.8574	4.2134	2.5705	2.7992	2.8984	1.5339	2.1762		1.1026	1.1040	1.1012
H11	2.6959	3.4798	4.1213	4.6905	2.8092	2.5876	3.2452	2.1775	3.0953	1.1026		1.7968	1.7837
H12	3.3998	4.1223	4.2620	4.4875	2.8682	3.1959	2.7594	2.1881	2.5117	1.1040	1.7968		1.7899
H13	2.6395	3.5949	4.6373	4.9134	3.5138	3.7915	3.9013	2.1701	2.5217	1.1012	1.7837	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	108.485	O1	C8	H9	109.481
O1	C8	C10	107.541	H2	O1	C8	105.574
O3	C5	H6	104.281	O3	C5	H7	111.210
O3	C5	C8	109.754	H4	O3	C5	108.600
C5	C8	H9	108.381	C5	C8	C10	113.403
H6	C5	H7	109.322	H6	C5	C8	110.156
H7	C5	C8	111.854	C8	C10	H11	110.288
C8	C10	H12	111.047	C8	C10	H13	109.795
H9	C8	C10	109.495	H11	C10	H12	109.037
H11	C10	H13	108.078	H12	C10	H13	108.525

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

using model chemistry: BLYP/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

Number	Element	Mulliken
1	O	-0.569
2	H	0.344
3	O	-0.557
4	H	0.341
5	C	-0.058
6	H	0.153
7	H	0.113
8	C	0.111
9	H	0.090
10	C	-0.356
11	H	0.133
12	H	0.112
13	H	0.145

	x	y	z	Total
	0.501	-2.120	1.699	2.762
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>	136.687
(<r²>)^1/2	11.691

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

using model chemistry: BLYP/6-31G

States and conformations

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