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	-344.565170
Energy at 298.15K	-344.575265
HF Energy	-344.565170
Nuclear repulsion energy	266.427828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3902	3750	50.25
2	A	3894	3743	39.45
3	A	3808	3660	51.54
4	A	3080	2960	28.99
5	A	3076	2956	50.23
6	A	3053	2934	26.46
7	A	3026	2909	32.35
8	A	3014	2897	48.19
9	A	1516	1457	7.51
10	A	1503	1444	11.08
11	A	1456	1399	1.96
12	A	1448	1392	22.01
13	A	1419	1364	36.94
14	A	1369	1316	5.81
15	A	1327	1276	43.56
16	A	1284	1234	17.25
17	A	1248	1200	9.84
18	A	1220	1173	0.25
19	A	1193	1146	30.39
20	A	1149	1105	38.79
21	A	1115	1072	83.60
22	A	1096	1054	92.95
23	A	1071	1029	78.33
24	A	1007	968	18.01
25	A	948	911	8.99
26	A	837	804	13.24
27	A	653	627	26.25
28	A	486	467	5.87
29	A	447	430	111.49
30	A	402	387	1.68
31	A	273	262	4.43
32	A	251	241	3.58
33	A	211	203	110.10
34	A	198	191	72.63
35	A	155	149	37.20
36	A	96	92	3.40

Atom	x (Å)	y (Å)	z (Å)
H1	-1.718	-0.461	1.289
H2	-0.214	-1.403	1.148
C3	-0.860	-0.680	0.639
H4	0.274	0.951	1.406
C5	-0.073	0.602	0.425
H6	1.664	1.318	-0.583
H7	0.792	0.008	-1.422
C8	1.137	0.367	-0.449
H9	2.717	-0.755	-0.337
O10	1.952	-0.591	0.217
H11	-1.769	-1.986	-0.476
O12	-1.290	-1.169	-0.623
H13	-1.602	1.790	0.323
O14	-0.833	1.610	-0.223

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7807	1.0991	2.4442	2.1413	4.2559	3.7242	3.4439	4.7337	3.8264	2.3330	2.0839	2.4526	2.7127
H2	1.7807		1.0951	2.4176	2.1363	3.7320	3.0991	2.7401	3.3493	2.4939	2.3223	2.0854	3.5782	3.3677
C3	1.0991	1.0951		2.1293	1.5201	3.4436	2.7290	2.5038	3.7091	2.8453	1.9423	1.4198	2.5987	2.4471
H4	2.4442	2.4176	2.1293		1.0965	2.4547	3.0251	2.1271	3.4524	2.5707	4.0418	3.3248	2.3227	2.0770
C5	2.1413	2.1363	1.5201	1.0965		2.1322	2.1241	1.5108	3.1951	2.3595	3.2233	2.3914	1.9391	1.4194
H6	4.2559	3.7320	3.4436	2.4547	2.1322		1.7831	1.0951	2.3381	2.0894	4.7661	3.8617	3.4222	2.5404
H7	3.7242	3.0991	2.7290	3.0251	2.1241	1.7831		1.0933	2.3384	2.0951	3.3809	2.5212	3.4566	2.5774
C8	3.4439	2.7401	2.5038	2.1271	1.5108	1.0951	1.0933		1.9416	1.4230	3.7398	2.8778	3.1814	2.3405
H9	4.7337	3.3493	3.7091	3.4524	3.1951	2.3381	2.3384	1.9416		0.9586	4.6547	4.0390	5.0567	4.2679
O10	3.8264	2.4939	2.8453	2.5707	2.3595	2.0894	2.0951	1.4230	0.9586		4.0342	3.3988	4.2793	3.5773
H11	2.3330	2.3223	1.9423	4.0418	3.2233	4.7661	3.3809	3.7398	4.6547	4.0342		0.9588	3.8633	3.7242
O12	2.0839	2.0854	1.4198	3.3248	2.3914	3.8617	2.5212	2.8778	4.0390	3.3988	0.9588		3.1223	2.8443
H13	2.4526	3.5782	2.5987	2.3227	1.9391	3.4222	3.4566	3.1814	5.0567	4.2793	3.8633	3.1223		0.9597
O14	2.7127	3.3677	2.4471	2.0770	1.4194	2.5404	2.5774	2.3405	4.2679	3.5773	3.7242	2.8443	0.9597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	108.502	H1	C3	C5	108.614
H1	C3	O12	111.004	H2	C3	C5	108.448
H2	C3	O12	111.384	C3	C5	H4	107.828
C3	C5	C8	111.394	C3	C5	O14	112.662
C3	O12	H11	107.914	H4	C5	C8	108.287
H4	C5	O14	110.632	C5	C3	O12	108.815
C5	C8	H6	108.762	C5	C8	H7	108.237
C5	C8	O10	107.037	C5	O14	H13	107.607
H6	C8	H7	109.129	H6	C8	O10	111.485
H7	C8	O10	112.070	C8	C5	O14	105.978
C8	O10	H9	107.621

All results from a given calculation for C₃H₈O₃ (1,2,3-Propanetriol)

using model chemistry: HSEh1PBE/cc-pVTZ

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	H	0.070
2	H	0.070
3	C	-0.001
4	H	0.093
5	C	0.074
6	H	0.068
7	H	0.057
8	C	0.008
9	H	0.201
10	O	-0.339
11	H	0.206
12	O	-0.353
13	H	0.206
14	O	-0.360

	x	y	z	Total
	-0.266	-2.017	-0.647	2.135
CHELPG
AIM
ESP

	x	y	z
x	7.819	0.127	-0.087
y	0.127	7.113	-0.186
z	-0.087	-0.186	6.855

<r²>	173.080
(<r²>)^1/2	13.156

All results from a given calculation for C3H8O3 (1,2,3-Propanetriol)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈O₃ (1,2,3-Propanetriol)