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	-153.942413
Energy at 298.15K
HF Energy	-153.456961
Nuclear repulsion energy	74.346589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3842	3686	14.89
2	A'	3171	3042	7.90
3	A'	3012	2889	66.31
4	A'	1526	1464	1.66
5	A'	1497	1436	6.03
6	A'	1445	1387	5.56
7	A'	1259	1208	65.98
8	A'	1091	1047	89.46
9	A'	1019	978	14.81
10	A'	600	576	13.03
11	A'	370	355	29.64
12	A"	3282	3149	10.95
13	A"	3049	2925	67.58
14	A"	1293	1241	0.41
15	A"	1177	1129	1.45
16	A"	807	774	0.75
17	A"	266	255	116.59
18	A"	88i	84i	0.41

Atom	x (Å)	y (Å)	z (Å)
O1	-1.119	-0.356	0.000
C2	0.000	0.539	0.000
C3	1.265	-0.269	0.000
H4	-1.909	0.199	0.000
H5	-0.021	1.195	0.896
H6	-0.021	1.195	-0.896
H7	1.655	-0.678	-0.939
H8	1.655	-0.678	0.939

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4327	2.3847	0.9664	2.1011	2.1011	2.9461	2.9461
C2	1.4327		1.5007	1.9391	1.1104	1.1104	2.2587	2.2587
C3	2.3847	1.5007		3.2081	2.1442	2.1442	1.0960	1.0960
H4	0.9664	1.9391	3.2081		2.3152	2.3152	3.7890	3.7890
H5	2.1011	1.1104	2.1442	2.3152		1.7912	3.1115	2.5134
H6	2.1011	1.1104	2.1442	2.3152	1.7912		2.5134	3.1115
H7	2.9461	2.2587	1.0960	3.7890	3.1115	2.5134		1.8782
H8	2.9461	2.2587	1.0960	3.7890	2.5134	3.1115	1.8782

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

using model chemistry: QCISD/cc-pVDZ

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	108.746	O1	C2	H5	110.782
O1	C2	H6	110.782	C2	O1	H4	106.223
C2	C3	H7	120.068	C2	C3	H8	120.068
C3	C2	H5	109.499	C3	C2	H6	109.499
H5	C2	H6	107.514	H7	C3	H8	117.921

	hartrees
Energy at 0K	-153.943842
Energy at 298.15K	-153.948511
HF Energy	-153.458186
Nuclear repulsion energy	74.640345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3865	3708	22.64
2	A	3297	3163	5.88
3	A	3179	3050	5.97
4	A	2996	2875	71.23
5	A	2941	2821	71.41
6	A	1507	1446	6.25
7	A	1490	1430	5.91
8	A	1430	1372	1.15
9	A	1296	1243	75.38
10	A	1237	1186	7.41
11	A	1148	1102	40.32
12	A	1082	1038	19.52
13	A	981	941	9.93
14	A	876	840	15.02
15	A	449	430	17.42
16	A	392	376	33.94
17	A	281	269	92.81
18	A	156	150	19.26

Atom	x (Å)	y (Å)	z (Å)
O1	-1.106	-0.387	-0.059
C2	-0.019	0.527	0.035
C3	1.253	-0.254	-0.020
H4	-1.903	0.128	0.108
H5	-0.073	1.108	0.988
H6	-0.041	1.276	-0.788
H7	2.204	0.252	-0.217
H8	1.251	-1.306	0.284

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4233	2.3629	0.9641	2.0973	2.1050	3.3750	2.5529
C2	1.4233		1.4940	1.9278	1.1171	1.1133	2.2544	2.2446
C3	2.3629	1.4940		3.1823	2.1516	2.1465	1.0955	1.0953
H4	0.9641	1.9278	3.1823		2.2557	2.3641	4.1226	3.4700
H5	2.0973	1.1171	2.1516	2.2557		1.7844	2.7146	2.8426
H6	2.1050	1.1133	2.1465	2.3641	1.7844		2.5334	3.0804
H7	3.3750	2.2544	1.0955	4.1226	2.7146	2.5334		1.8944
H8	2.5529	2.2446	1.0953	3.4700	2.8426	3.0804	1.8944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	108.159	O1	C2	H5	110.717
O1	C2	H6	111.582	C2	O1	H4	106.099
C2	C3	H7	120.281	C2	C3	H8	119.399
C3	C2	H5	110.143	C3	C2	H6	109.976
H5	C2	H6	106.270	H7	C3	H8	119.702

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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