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 PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-154.195394
Energy at 298.15K
HF Energy	-154.195394
Nuclear repulsion energy	73.972636

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 PBEPBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3674	3652	5.93
2	A'	3088	3070	8.42
3	A'	2921	2904	59.01
4	A'	1441	1432	0.17
5	A'	1413	1405	3.62
6	A'	1350	1341	8.45
7	A'	1186	1179	28.83
8	A'	1031	1024	43.37
9	A'	923	917	83.17
10	A'	616	612	17.65
11	A'	377	375	24.67
12	A"	3202	3183	9.31
13	A"	2963	2945	40.28
14	A"	1219	1211	0.10
15	A"	1113	1106	0.12
16	A"	784	779	0.04
17	A"	233	231	100.27
18	A"	174i	173i	2.28

Unscaled Zero Point Vibrational Energy (zpe) 13679.4 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 13595.9 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 PBEPBE/aug-cc-pVDZ

A	B	C
1.23834	0.32198	0.28513

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.120	-0.392	0.000
C2	0.000	0.541	0.000
C3	1.266	-0.240	0.000
H4	-1.938	0.140	0.000
H5	-0.053	1.189	0.902
H6	-0.053	1.189	-0.902
H7	1.706	-0.594	-0.941
H8	1.706	-0.594	0.941

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4581	2.3908	0.9753	2.1102	2.1102	2.9854	2.9854
C2	1.4581		1.4876	1.9788	1.1119	1.1119	2.2546	2.2546
C3	2.3908	1.4876		3.2259	2.1441	2.1441	1.0970	1.0970
H4	0.9753	1.9788	3.2259		2.3379	2.3379	3.8339	3.8339
H5	2.1102	1.1119	2.1441	2.3379		1.8038	3.1095	2.5051
H6	2.1102	1.1119	2.1441	2.3379	1.8038		2.5051	3.1095
H7	2.9854	2.2546	1.0970	3.8339	3.1095	2.5051		1.8812
H8	2.9854	2.2546	1.0970	3.8339	2.5051	3.1095	1.8812

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	108.505	O1	C2	H5	109.655
O1	C2	H6	109.655	C2	O1	H4	107.144
C2	C3	H7	120.709	C2	C3	H8	120.709
C3	C2	H5	110.301	C3	C2	H6	110.301
H5	C2	H6	108.415	H7	C3	H8	118.060

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.432
2	C	0.950
3	C	0.685
4	H	0.089
5	H	-0.293
6	H	-0.293
7	H	-0.353
8	H	-0.353

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

	x	y	z	Total
	-0.049	1.487	0.000	1.488
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.543	-2.835	0.000
y	-2.835	-20.887	0.000
z	0.000	0.000	-19.401

Traceless
	x	y	z
x	2.601	-2.835	0.000
y	-2.835	-2.415	0.000
z	0.000	0.000	-0.186

Polar
3z²-r²	-0.372
x²-y²	3.344
xy	-2.835
xz	0.000
yz	0.000

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

	x	y	z
x	6.293	-0.211	0.000
y	-0.211	5.004	0.000
z	0.000	0.000	4.708

<r²> (average value of r²) Å²

<r²>	51.557
(<r²>)^1/2	7.180

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-154.197346
Energy at 298.15K	-154.201884
HF Energy	-154.197346
Nuclear repulsion energy	74.424787

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 PBEPBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3716	3694	20.01
2	A	3221	3201	4.16
3	A	3101	3082	4.34
4	A	2874	2857	53.15
5	A	2813	2796	58.23
6	A	1407	1398	12.64
7	A	1395	1387	0.31
8	A	1346	1338	2.27
9	A	1225	1217	48.31
10	A	1156	1149	0.91
11	A	1082	1075	70.87
12	A	1037	1031	5.33
13	A	913	907	16.99
14	A	832	827	16.39
15	A	467	464	49.24
16	A	406	403	16.50
17	A	279	277	77.84
18	A	99	98	21.82

Unscaled Zero Point Vibrational Energy (zpe) 13682.9 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 13599.4 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 PBEPBE/aug-cc-pVDZ

A	B	C
1.32251	0.33060	0.27986

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.119	-0.379	-0.058
C2	-0.005	0.522	0.035
C3	1.256	-0.256	-0.013
H4	-1.932	0.127	0.106
H5	-0.063	1.107	0.989
H6	-0.025	1.272	-0.791
H7	2.206	0.246	-0.232
H8	1.253	-1.316	0.265

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4359	2.3788	0.9721	2.1022	2.1123	3.3877	2.5706
C2	1.4359		1.4824	1.9691	1.1208	1.1160	2.2441	2.2392
C3	2.3788	1.4824		3.2139	2.1451	2.1406	1.0961	1.0964
H4	0.9721	1.9691	3.2139		2.2880	2.3992	4.1541	3.5006
H5	2.1022	1.1208	2.1451	2.2880		1.7882	2.7172	2.8508
H6	2.1123	1.1160	2.1406	2.3992	1.7882		2.5188	3.0741
H7	3.3877	2.2441	1.0961	4.1541	2.7172	2.5188		1.8961
H8	2.5706	2.2392	1.0964	3.5006	2.8508	3.0741	1.8961

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	109.191	O1	C2	H5	110.007
O1	C2	H6	111.116	C2	O1	H4	108.166
C2	C3	H7	120.249	C2	C3	H8	119.780
C3	C2	H5	110.202	C3	C2	H6	110.140
H5	C2	H6	106.155	H7	C3	H8	119.717

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.418
2	C	1.022
3	C	0.598
4	H	0.098
5	H	-0.261
6	H	-0.282
7	H	-0.394
8	H	-0.363

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

	x	y	z	Total
	-0.253	1.654	0.350	1.710
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.924	-1.809	-0.602
y	-1.809	-19.799	-0.389
z	-0.602	-0.389	-21.058

Traceless
	x	y	z
x	3.504	-1.809	-0.602
y	-1.809	-0.808	-0.389
z	-0.602	-0.389	-2.696

Polar
3z²-r²	-5.392
x²-y²	2.875
xy	-1.809
xz	-0.602
yz	-0.389

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

	x	y	z
x	6.098	-0.288	-0.094
y	-0.288	5.227	0.059
z	-0.094	0.059	4.657

<r²> (average value of r²) Å²

<r²>	51.292
(<r²>)^1/2	7.162

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

using model chemistry: PBEPBE/aug-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
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All results from a given calculation for CH2CH2OH (2-hydroxy ethyl radical)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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