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 HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-154.226922
Energy at 298.15K
HF Energy	-154.226922
Nuclear repulsion energy	74.935345

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3818	3664	4.09
2	A'	3163	3035	12.26
3	A'	2997	2876	75.44
4	A'	1535	1473	0.39
5	A'	1494	1434	7.12
6	A'	1447	1389	2.38
7	A'	1253	1202	67.43
8	A'	1075	1032	92.60
9	A'	1015	974	32.89
10	A'	626	600	20.72
11	A'	375	360	36.61
12	A"	3270	3138	16.77
13	A"	3030	2907	68.09
14	A"	1302	1250	0.32
15	A"	1179	1131	1.18
16	A"	815	782	0.26
17	A"	270	259	147.54
18	A"	158i	152i	0.97

Unscaled Zero Point Vibrational Energy (zpe) 14252.2 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 13676.4 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 HSEh1PBE/6-311G*

A	B	C
1.26856	0.33020	0.29218

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.108	-0.365	0.000
C2	0.000	0.534	0.000
C3	1.255	-0.252	0.000
H4	-1.912	0.162	0.000
H5	-0.033	1.182	0.888
H6	-0.033	1.182	-0.888
H7	1.655	-0.645	-0.928
H8	1.655	-0.645	0.928

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4270	2.3664	0.9613	2.0830	2.0830	2.9285	2.9285
C2	1.4270		1.4812	1.9475	1.0999	1.0999	2.2338	2.2338
C3	2.3664	1.4812		3.1943	2.1229	2.1229	1.0838	1.0838
H4	0.9613	1.9475	3.1943		2.3146	2.3146	3.7732	3.7732
H5	2.0830	1.0999	2.1229	2.3146		1.7754	3.0799	2.4884
H6	2.0830	1.0999	2.1229	2.3146	1.7754		2.4884	3.0799
H7	2.9285	2.2338	1.0838	3.7732	3.0799	2.4884		1.8552
H8	2.9285	2.2338	1.0838	3.7732	2.4884	3.0799	1.8552

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	108.900	O1	C2	H5	110.370
O1	C2	H6	110.370	C2	O1	H4	107.663
C2	C3	H7	120.332	C2	C3	H8	120.332
C3	C2	H5	109.786	C3	C2	H6	109.786
H5	C2	H6	107.618	H7	C3	H8	117.721

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.568
2	C	-0.240
3	C	-0.427
4	H	0.386
5	H	0.197
6	H	0.197
7	H	0.227
8	H	0.227

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

	x	y	z	Total
	-0.279	1.587	0.000	1.611
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.671	-2.957	0.000
y	-2.957	-20.198	0.000
z	0.000	0.000	-18.777

Traceless
	x	y	z
x	2.817	-2.957	0.000
y	-2.957	-2.474	0.000
z	0.000	0.000	-0.342

Polar
3z²-r²	-0.685
x²-y²	3.527
xy	-2.957
xz	0.000
yz	0.000

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

	x	y	z
x	4.528	-0.474	0.000
y	-0.474	3.492	0.000
z	0.000	0.000	3.524

<r²> (average value of r²) Å²

<r²>	50.115
(<r²>)^1/2	7.079

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-154.228722
Energy at 298.15K	-154.233404
HF Energy	-154.228722
Nuclear repulsion energy	75.265054

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3852	3697	12.01
2	A	3289	3157	9.08
3	A	3175	3047	7.24
4	A	2967	2847	74.61
5	A	2904	2786	79.04
6	A	1515	1453	6.91
7	A	1482	1422	4.74
8	A	1429	1371	0.60
9	A	1292	1240	79.92
10	A	1239	1189	9.61
11	A	1143	1097	51.06
12	A	1083	1040	25.00
13	A	975	936	12.31
14	A	875	839	15.00
15	A	455	437	27.62
16	A	402	386	49.61
17	A	302	290	116.12
18	A	146	140	22.58

Unscaled Zero Point Vibrational Energy (zpe) 14262.1 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 13685.9 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 HSEh1PBE/6-311G*

A	B	C
1.34978	0.33761	0.28618

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.101	-0.379	-0.058
C2	-0.011	0.521	0.035
C3	1.243	-0.253	-0.018
H4	-1.905	0.119	0.106
H5	-0.067	1.095	0.979
H6	-0.034	1.262	-0.781
H7	2.184	0.242	-0.221
H8	1.238	-1.294	0.277

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4166	2.3479	0.9595	2.0781	2.0861	3.3477	2.5343
C2	1.4166		1.4741	1.9372	1.1068	1.1023	2.2275	2.2163
C3	2.3479	1.4741		3.1720	2.1276	2.1232	1.0828	1.0822
H4	0.9595	1.9372	3.1720		2.2566	2.3641	4.1039	3.4503
H5	2.0781	1.1068	2.1276	2.2566		1.7682	2.6900	2.8116
H6	2.0861	1.1023	2.1232	2.3641	1.7682		2.5052	3.0448
H7	3.3477	2.2275	1.0828	4.1039	2.6900	2.5052		1.8717
H8	2.5343	2.2163	1.0822	3.4503	2.8116	3.0448	1.8717

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	108.612	O1	C2	H5	110.276
O1	C2	H6	111.212	C2	O1	H4	107.676
C2	C3	H7	120.418	C2	C3	H8	119.432
C3	C2	H5	110.237	C3	C2	H6	110.157
H5	C2	H6	106.342	H7	C3	H8	119.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.574
2	C	-0.219
3	C	-0.460
4	H	0.391
5	H	0.200
6	H	0.204
7	H	0.219
8	H	0.238

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

	x	y	z	Total
	-0.377	1.779	0.474	1.879
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.786	-1.865	-0.609
y	-1.865	-19.326	-0.483
z	-0.609	-0.483	-20.388

Traceless
	x	y	z
x	4.072	-1.865	-0.609
y	-1.865	-1.239	-0.483
z	-0.609	-0.483	-2.832

Polar
3z²-r²	-5.665
x²-y²	3.541
xy	-1.865
xz	-0.609
yz	-0.483

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

	x	y	z
x	4.579	-0.255	-0.145
y	-0.255	3.936	-0.083
z	-0.145	-0.083	2.996

<r²> (average value of r²) Å²

<r²>	49.988
(<r²>)^1/2	7.070

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

using model chemistry: HSEh1PBE/6-311G*

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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