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 HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-153.511735
Energy at 298.15K	-153.516440
HF Energy	-153.511735
Nuclear repulsion energy	75.364352

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4157	3785	49.89
2	A'	3270	2977	10.87
3	A'	3144	2863	69.20
4	A'	1647	1500	0.54
5	A'	1599	1455	7.67
6	A'	1547	1408	7.28
7	A'	1321	1203	83.90
8	A'	1153	1049	130.59
9	A'	1057	963	2.93
10	A'	638	581	12.70
11	A'	400	364	35.19
12	A"	3373	3071	17.00
13	A"	3171	2886	57.15
14	A"	1403	1277	1.30
15	A"	1268	1155	1.23
16	A"	860	783	0.51
17	A"	275	251	132.24
18	A"	69	63	0.08

Unscaled Zero Point Vibrational Energy (zpe) 15175.6 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 13815.9 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 HF/aug-cc-pVTZ

A	B	C
1.29133	0.33105	0.29338

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.107	-0.342	0.000
C2	0.000	0.533	0.000
C3	1.259	-0.268	0.000
H4	-1.907	0.152	0.000
H5	-0.032	1.171	0.878
H6	-0.032	1.171	-0.878
H7	1.637	-0.672	-0.919
H8	1.637	-0.672	0.919

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4112	2.3671	0.9403	2.0534	2.0534	2.9128	2.9128
C2	1.4112		1.4918	1.9447	1.0858	1.0858	2.2306	2.2306
C3	2.3671	1.4918		3.1936	2.1228	2.1228	1.0731	1.0731
H4	0.9403	1.9447	3.1936		2.3076	2.3076	3.7529	3.7529
H5	2.0534	1.0858	2.1228	2.3076		1.7558	3.0676	2.4863
H6	2.0534	1.0858	2.1228	2.3076	1.7558		2.4863	3.0676
H7	2.9128	2.2306	1.0731	3.7529	3.0676	2.4863		1.8388
H8	2.9128	2.2306	1.0731	3.7529	2.4863	3.0676	1.8388

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	109.228	O1	C2	H5	109.961
O1	C2	H6	109.961	C2	O1	H4	109.970
C2	C3	H7	119.961	C2	C3	H8	119.961
C3	C2	H5	109.885	C3	C2	H6	109.885
H5	C2	H6	107.907	H7	C3	H8	117.917

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.510
2	C	0.070
3	C	-1.027
4	H	0.137
5	H	0.256
6	H	0.256
7	H	0.409
8	H	0.409

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

	x	y	z	Total
	-0.215	1.547	0.000	1.562
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.276	-2.971	0.000
y	-2.971	-20.178	0.000
z	0.000	0.000	-18.908

Traceless
	x	y	z
x	2.267	-2.971	0.000
y	-2.971	-2.087	0.000
z	0.000	0.000	-0.180

Polar
3z²-r²	-0.361
x²-y²	2.902
xy	-2.971
xz	0.000
yz	0.000

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

	x	y	z
x	4.850	-0.165	0.000
y	-0.165	4.189	0.000
z	0.000	0.000	4.050

<r²> (average value of r²) Å²

<r²>	50.016
(<r²>)^1/2	7.072

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-153.512710
Energy at 298.15K	-153.517500
HF Energy	-153.512710
Nuclear repulsion energy	75.586038

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4172	3799	58.98
2	A	3388	3084	10.26
3	A	3279	2985	8.60
4	A	3130	2849	64.54
5	A	3081	2805	73.63
6	A	1632	1486	3.11
7	A	1593	1450	11.00
8	A	1542	1403	2.13
9	A	1373	1250	58.86
10	A	1345	1224	38.14
11	A	1209	1101	43.25
12	A	1140	1038	46.22
13	A	1042	949	4.90
14	A	939	855	15.13
15	A	480	437	17.11
16	A	417	380	42.22
17	A	280	255	111.00
18	A	160	146	15.91

Unscaled Zero Point Vibrational Energy (zpe) 15100.0 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 13747.0 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 HF/aug-cc-pVTZ

A	B	C
1.36922	0.33750	0.28655

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.099	-0.375	-0.046
C2	-0.021	0.517	0.038
C3	1.252	-0.251	-0.036
H4	-1.911	0.088	0.044
H5	-0.068	1.077	0.974
H6	-0.060	1.246	-0.770
H7	2.179	0.270	-0.173
H8	1.268	-1.276	0.278

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4024	2.3543	0.9394	2.0520	2.0569	3.3437	2.5536
C2	1.4024		1.4883	1.9388	1.0915	1.0881	2.2238	2.2215
C3	2.3543	1.4883		3.1822	2.1270	2.1214	1.0727	1.0719
H4	0.9394	1.9388	3.1822		2.2887	2.3301	4.1004	3.4678
H5	2.0520	1.0915	2.1270	2.2887		1.7515	2.6489	2.7938
H6	2.0569	1.0881	2.1214	2.3301	1.7515		2.5144	3.0366
H7	3.3437	2.2238	1.0727	4.1004	2.6489	2.5144		1.8504
H8	2.5536	2.2215	1.0719	3.4678	2.7938	3.0366	1.8504

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	109.026	O1	C2	H5	110.108
O1	C2	H6	110.730	C2	O1	H4	110.193
C2	C3	H7	119.647	C2	C3	H8	119.497
C3	C2	H5	110.125	C3	C2	H6	109.884
H5	C2	H6	106.952	H7	C3	H8	119.260

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.509
2	C	0.003
3	C	-1.061
4	H	0.134
5	H	0.301
6	H	0.272
7	H	0.412
8	H	0.448

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

	x	y	z	Total
	-0.211	1.741	0.402	1.799
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.227	-1.871	-0.283
y	-1.871	-19.536	-0.479
z	-0.283	-0.479	-20.401

Traceless
	x	y	z
x	3.741	-1.871	-0.283
y	-1.871	-1.221	-0.479
z	-0.283	-0.479	-2.520

Polar
3z²-r²	-5.040
x²-y²	3.309
xy	-1.871
xz	-0.283
yz	-0.479

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

	x	y	z
x	4.877	-0.089	-0.049
y	-0.089	4.341	0.001
z	-0.049	0.001	3.891

<r²> (average value of r²) Å²

<r²>	49.995
(<r²>)^1/2	7.071

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

using model chemistry: HF/aug-cc-pVTZ

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: HF/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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