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	-153.853791
Energy at 298.15K
HF Energy	-153.439410
Nuclear repulsion energy	74.630147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3544	15.65
2	A'	3245	3060	6.68
3	A'	3067	2892	56.20
4	A'	1592	1501	1.49
5	A'	1541	1453	3.36
6	A'	1478	1393	8.21
7	A'	1268	1196	63.43
8	A'	1096	1034	78.43
9	A'	1028	970	35.28
10	A'	628	592	18.02
11	A'	382	360	35.29
12	A"	3359	3167	9.29
13	A"	3112	2935	56.84
14	A"	1327	1251	0.08
15	A"	1208	1140	1.35
16	A"	836	789	0.26
17	A"	288	271	141.79
18	A"	51i	48i	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	-1.107	-0.366	0.000
C2	0.000	0.543	0.000
C3	1.258	-0.255	0.000
H4	-1.921	0.161	0.000
H5	-0.021	1.193	0.887
H6	-0.021	1.193	-0.887
H7	1.633	-0.670	-0.927
H8	1.633	-0.670	0.927

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4321	2.3672	0.9702	2.0968	2.0968	2.9082	2.9082
C2	1.4321		1.4900	1.9583	1.0998	1.0998	2.2357	2.2357
C3	2.3672	1.4900		3.2060	2.1259	2.1259	1.0828	1.0828
H4	0.9702	1.9583	3.2060		2.3369	2.3369	3.7657	3.7657
H5	2.0968	1.0998	2.1259	2.3369		1.7741	3.0818	2.4915
H6	2.0968	1.0998	2.1259	2.3369	1.7741		2.4915	3.0818
H7	2.9082	2.2357	1.0828	3.7657	3.0818	2.4915		1.8545
H8	2.9082	2.2357	1.0828	3.7657	2.4915	3.0818	1.8545

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

using model chemistry: MP2/6-31G*

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	108.192	O1	C2	H5	111.135
O1	C2	H6	111.135	C2	O1	H4	107.654
C2	C3	H7	119.845	C2	C3	H8	119.845
C3	C2	H5	109.422	C3	C2	H6	109.422
H5	C2	H6	107.516	H7	C3	H8	117.817

	hartrees
Energy at 0K	-153.854917
Energy at 298.15K	-153.859652
HF Energy	-153.440351
Nuclear repulsion energy	74.884477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3782	3566	22.90
2	A	3369	3177	4.76
3	A	3250	3065	4.62
4	A	3062	2887	60.69
5	A	3000	2829	60.30
6	A	1575	1485	2.86
7	A	1527	1440	7.42
8	A	1477	1392	3.45
9	A	1307	1232	66.08
10	A	1258	1186	8.28
11	A	1150	1085	26.60
12	A	1113	1049	43.06
13	A	1011	954	9.23
14	A	899	848	16.46
15	A	466	440	25.48
16	A	405	382	39.85
17	A	294	277	118.55
18	A	172	162	18.02

Atom	x (Å)	y (Å)	z (Å)
O1	-1.105	-0.383	-0.057
C2	-0.010	0.528	0.036
C3	1.247	-0.257	-0.024
H4	-1.919	0.121	0.103
H5	-0.063	1.105	0.978
H6	-0.033	1.267	-0.781
H7	2.191	0.236	-0.210
H8	1.241	-1.290	0.295

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4271	2.3549	0.9709	2.0905	2.0964	3.3564	2.5398
C2	1.4271		1.4830	1.9526	1.1060	1.1020	2.2336	2.2219
C3	2.3549	1.4830		3.1903	2.1387	2.1293	1.0813	1.0805
H4	0.9709	1.9526	3.1903		2.2749	2.3772	4.1228	3.4661
H5	2.0905	1.1060	2.1387	2.2749		1.7672	2.6921	2.8109
H6	2.0964	1.1020	2.1293	2.3772	1.7672		2.5164	3.0526
H7	3.3564	2.2336	1.0813	4.1228	2.6921	2.5164		1.8666
H8	2.5398	2.2219	1.0805	3.4661	2.8109	3.0526	1.8666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	108.021	O1	C2	H5	110.589
O1	C2	H6	111.319	C2	O1	H4	107.500
C2	C3	H7	120.347	C2	C3	H8	119.339
C3	C2	H5	110.553	C3	C2	H6	110.044
H5	C2	H6	106.332	H7	C3	H8	119.404

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

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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