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

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C1	²A

	hartrees
Energy at 0K	-152.867549
Energy at 298.15K
HF Energy	-152.587097
Nuclear repulsion energy	73.664013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3582	3333	1.01
2	A'	3212	2988	7.91
3	A'	3067	2853	44.44
4	A'	1634	1521	2.02
5	A'	1553	1445	0.60
6	A'	1508	1403	5.14
7	A'	1291	1201	62.02
8	A'	1026	955	51.28
9	A'	990	921	21.82
10	A'	630	586	20.57
11	A'	366	340	33.91
12	A"	3318	3087	13.43
13	A"	3093	2878	58.23
14	A"	1357	1263	0.00
15	A"	1204	1120	1.44
16	A"	860	800	0.12
17	A"	295	274	153.86
18	A"	51i	47i	0.34

Atom	x (Å)	y (Å)	z (Å)
O1	-1.119	-0.401	0.000
C2	0.000	0.561	0.000
C3	1.280	-0.232	0.000
H4	-1.957	0.119	0.000
H5	-0.037	1.205	0.887
H6	-0.037	1.205	-0.887
H7	1.653	-0.645	-0.928
H8	1.653	-0.645	0.928

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4755	2.4048	0.9867	2.1298	2.1298	2.9336	2.9336
C2	1.4755		1.5053	2.0064	1.0968	1.0968	2.2466	2.2466
C3	2.4048	1.5053		3.2561	2.1412	2.1412	1.0820	1.0820
H4	0.9867	2.0064	3.2561		2.3774	2.3774	3.8055	3.8055
H5	2.1298	1.0968	2.1412	2.3774		1.7740	3.0938	2.5060
H6	2.1298	1.0968	2.1412	2.3774	1.7740		2.5060	3.0938
H7	2.9336	2.2466	1.0820	3.8055	3.0938	2.5060		1.8555
H8	2.9336	2.2466	1.0820	3.8055	2.5060	3.0938	1.8555

All results from a given calculation for CH₂CH₂OH (2-hydroxy ethyl radical)

using model chemistry: CID/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	107.555	O1	C2	H5	110.923
O1	C2	H6	110.923	C2	O1	H4	107.490
C2	C3	H7	119.635	C2	C3	H8	119.635
C3	C2	H5	109.751	C3	C2	H6	109.751
H5	C2	H6	107.938	H7	C3	H8	118.054

	hartrees
Energy at 0K	-152.868927
Energy at 298.15K	-152.873525
HF Energy	-152.588559
Nuclear repulsion energy	73.979442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3364	0.34
2	A	3342	3109	5.66
3	A	3224	3000	5.78
4	A	3042	2831	57.77
5	A	3005	2796	54.17
6	A	1623	1510	2.25
7	A	1523	1417	3.93
8	A	1506	1401	2.23
9	A	1316	1224	61.88
10	A	1267	1179	3.07
11	A	1121	1044	3.10
12	A	1060	986	44.50
13	A	1012	941	7.57
14	A	895	833	13.77
15	A	432	402	15.06
16	A	379	352	68.00
17	A	279	260	121.48
18	A	131	122	22.04

Atom	x (Å)	y (Å)	z (Å)
O1	-1.120	-0.387	-0.032
C2	0.002	0.552	0.027
C3	1.257	-0.272	-0.026
H4	-1.958	0.126	0.025
H5	-0.029	1.148	0.954
H6	-0.019	1.262	-0.813
H7	2.223	0.205	-0.123
H8	1.190	-1.324	0.208

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4643	2.3797	0.9845	2.1255	2.1314	3.3960	2.5041
C2	1.4643		1.5023	2.0054	1.1025	1.0999	2.2531	2.2281
C3	2.3797	1.5023		3.2397	2.1517	2.1451	1.0814	1.0801
H4	0.9845	2.0054	3.2397		2.3719	2.3980	4.1841	3.4707
H5	2.1255	1.1025	2.1517	2.3719		1.7707	2.6686	2.8551
H6	2.1314	1.0999	2.1451	2.3980	1.7707		2.5734	3.0323
H7	3.3960	2.2531	1.0814	4.1841	2.6686	2.5734		1.8744
H8	2.5041	2.2281	1.0801	3.4707	2.8551	3.0323	1.8744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	106.664	O1	C2	H5	111.015
O1	C2	H6	111.655	C2	O1	H4	108.359
C2	C3	H7	120.521	C2	C3	H8	118.350
C3	C2	H5	110.445	C3	C2	H6	110.081
H5	C2	H6	107.020	H7	C3	H8	120.263

All results from a given calculation for CH2CH2OH (2-hydroxy ethyl radical)

using model chemistry: CID/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂CH₂OH (2-hydroxy ethyl radical)