CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-154.333770
Energy at 298.15K
HF Energy	-154.333770
Nuclear repulsion energy	74.334701

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3733	3684	6.96
2	A'	3091	3051	11.05
3	A'	2917	2880	65.53
4	A'	1487	1468	0.11
5	A'	1441	1423	3.15
6	A'	1385	1367	7.13
7	A'	1199	1183	35.09
8	A'	1019	1006	38.30
9	A'	908	896	91.28
10	A'	614	606	14.47
11	A'	378	373	24.71
12	A"	3196	3154	13.53
13	A"	2950	2912	47.31
14	A"	1248	1232	0.17
15	A"	1139	1125	0.22
16	A"	797	787	0.10
17	A"	198	195	102.27
18	A"	172i	170i	3.56

Unscaled Zero Point Vibrational Energy (zpe) 13763.1 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 13584.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-311+G(3df,2p)

A	B	C
1.25859	0.32348	0.28666

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.118	-0.393	0.000
C2	0.000	0.538	0.000
C3	1.265	-0.233	0.000
H4	-1.930	0.130	0.000
H5	-0.057	1.180	0.892
H6	-0.057	1.180	-0.892
H7	1.698	-0.584	-0.931
H8	1.698	-0.584	0.931

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4548	2.3885	0.9663	2.0970	2.0970	2.9722	2.9722
C2	1.4548		1.4816	1.9728	1.1010	1.1010	2.2381	2.2381
C3	2.3885	1.4816		3.2160	2.1316	2.1316	1.0850	1.0850
H4	0.9663	1.9728	3.2160		2.3252	2.3252	3.8134	3.8134
H5	2.0970	1.1010	2.1316	2.3252		1.7840	3.0853	2.4895
H6	2.0970	1.1010	2.1316	2.3252	1.7840		2.4895	3.0853
H7	2.9722	2.2381	1.0850	3.8134	3.0853	2.4895		1.8617
H8	2.9722	2.2381	1.0850	3.8134	2.4895	3.0853	1.8617

picture of 2-hydroxy ethyl radical state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	108.833	O1	C2	H5	110.559
O1	C2	H6	110.559	C2	O1	H4	108.858
C2	C3	H7	120.358	C2	C3	H8	120.358
C3	C2	H5	109.583	C3	C2	H6	109.583
H5	C2	H6	107.710	H7	C3	H8	118.238

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.549
2	C	0.243
3	C	-0.418
4	H	0.205
5	H	0.114
6	H	0.114
7	H	0.146
8	H	0.146

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.030	1.521	0.000	1.522
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.215	-2.864	0.000
y	-2.864	-20.603	0.000
z	0.000	0.000	-19.200

Traceless
	x	y	z
x	2.687	-2.864	0.000
y	-2.864	-2.395	0.000
z	0.000	0.000	-0.292

Polar
3z²-r²	-0.583
x²-y²	3.388
xy	-2.864
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.938	-0.183	0.000
y	-0.183	4.716	0.000
z	0.000	0.000	4.473

<r²> (average value of r²) Å²

<r²>	51.083
(<r²>)^1/2	7.147

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-154.335427
Energy at 298.15K	-154.339945
HF Energy	-154.335427
Nuclear repulsion energy	74.752335

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3725	19.66
2	A	3214	3172	7.43
3	A	3104	3063	6.59
4	A	2876	2838	61.12
5	A	2809	2773	63.27
6	A	1451	1432	7.30
7	A	1425	1407	4.36
8	A	1384	1366	1.54
9	A	1244	1228	45.30
10	A	1186	1171	4.48
11	A	1073	1059	51.18
12	A	1044	1030	30.79
13	A	927	915	16.36
14	A	837	826	21.61
15	A	461	455	35.53
16	A	405	399	24.03
17	A	249	246	82.48
18	A	107	106	22.81

Unscaled Zero Point Vibrational Energy (zpe) 13784.6 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 13605.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-311+G(3df,2p)

A	B	C
1.34364	0.33106	0.28137

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.119	-0.376	-0.059
C2	-0.003	0.517	0.033
C3	1.256	-0.254	-0.013
H4	-1.922	0.127	0.119
H5	-0.065	1.099	0.978
H6	-0.026	1.262	-0.784
H7	2.193	0.246	-0.227
H8	1.259	-1.302	0.265

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4331	2.3786	0.9638	2.0892	2.0987	3.3745	2.5725
C2	1.4331		1.4766	1.9606	1.1111	1.1059	2.2275	2.2257
C3	2.3786	1.4766		3.2031	2.1343	2.1298	1.0840	1.0838
H4	0.9638	1.9606	3.2031		2.2657	2.3876	4.1313	3.4899
H5	2.0892	1.1111	2.1343	2.2657		1.7696	2.6972	2.8329
H6	2.0987	1.1059	2.1298	2.3876	1.7696		2.5030	3.0534
H7	3.3745	2.2275	1.0840	4.1313	2.6972	2.5030		1.8739
H8	2.5725	2.2257	1.0838	3.4899	2.8329	3.0534	1.8739

picture of 2-hydroxy ethyl radical state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.660	O1	C2	H5	109.818
O1	C2	H6	110.935	C2	O1	H4	108.576
C2	C3	H7	120.387	C2	C3	H8	119.551
C3	C2	H5	110.199	C3	C2	H6	110.127
H5	C2	H6	106.050	H7	C3	H8	119.576

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.562
2	C	0.307
3	C	-0.486
4	H	0.208
5	H	0.116
6	H	0.111
7	H	0.153
8	H	0.152

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.207	1.663	0.432	1.730
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.699	-1.891	-0.799
y	-1.891	-19.584	-0.407
z	-0.799	-0.407	-20.708

Traceless
	x	y	z
x	3.447	-1.891	-0.799
y	-1.891	-0.881	-0.407
z	-0.799	-0.407	-2.566

Polar
3z²-r²	-5.132
x²-y²	2.885
xy	-1.891
xz	-0.799
yz	-0.407

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.778	-0.232	-0.086
y	-0.232	4.896	0.043
z	-0.086	0.043	4.416

<r²> (average value of r²) Å²

<r²>	50.881
(<r²>)^1/2	7.133

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

using model chemistry: B97D3/6-311+G(3df,2p)

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

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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