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 B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-154.434668
Energy at 298.15K
HF Energy	-154.434668
Nuclear repulsion energy	74.579438

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3671	15.55
2	A'	3145	3043	7.88
3	A'	2988	2891	55.31
4	A'	1520	1470	0.18
5	A'	1474	1426	3.68
6	A'	1419	1373	8.01
7	A'	1222	1182	40.73
8	A'	1036	1002	54.65
9	A'	953	922	77.40
10	A'	623	603	16.08
11	A'	384	372	28.44
12	A"	3248	3142	9.01
13	A"	3019	2921	39.65
14	A"	1282	1240	0.37
15	A"	1165	1127	0.35
16	A"	811	785	0.08
17	A"	214	207	108.94
18	A"	158i	153i	2.11

Unscaled Zero Point Vibrational Energy (zpe) 14069.4 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 13612.1 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 B3LYP/aug-cc-pVTZ

A	B	C
1.27063	0.32491	0.28809

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.116	-0.385	0.000
C2	0.000	0.536	0.000
C3	1.263	-0.239	0.000
H4	-1.930	0.129	0.000
H5	-0.053	1.175	0.887
H6	-0.053	1.175	-0.887
H7	1.691	-0.592	-0.927
H8	1.691	-0.592	0.927

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4464	2.3834	0.9630	2.0853	2.0853	2.9634	2.9634
C2	1.4464		1.4819	1.9725	1.0948	1.0948	2.2341	2.2341
C3	2.3834	1.4819		3.2146	2.1260	2.1260	1.0802	1.0802
H4	0.9630	1.9725	3.2146		2.3246	2.3246	3.8072	3.8072
H5	2.0853	1.0948	2.1260	2.3246		1.7743	3.0752	2.4834
H6	2.0853	1.0948	2.1260	2.3246	1.7743		2.4834	3.0752
H7	2.9634	2.2341	1.0802	3.8072	3.0752	2.4834		1.8537
H8	2.9634	2.2341	1.0802	3.8072	2.4834	3.0752	1.8537

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	108.958	O1	C2	H5	109.515
O1	C2	H6	109.515	C2	O1	H4	108.229
C2	C3	H7	120.572	C2	C3	H8	120.572
C3	C2	H5	110.292	C3	C2	H6	110.292
H5	C2	H6	108.254	H7	C3	H8	118.195

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.449
2	C	0.142
3	C	-0.794
4	H	0.119
5	H	0.171
6	H	0.171
7	H	0.320
8	H	0.320

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

	x	y	z	Total
	-0.061	1.543	0.000	1.544
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.388	-2.871	0.000
y	-2.871	-20.704	0.000
z	0.000	0.000	-19.233

Traceless
	x	y	z
x	2.580	-2.871	0.000
y	-2.871	-2.394	0.000
z	0.000	0.000	-0.187

Polar
3z²-r²	-0.373
x²-y²	3.316
xy	-2.871
xz	0.000
yz	0.000

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

	x	y	z
x	5.834	-0.162	0.000
y	-0.162	4.743	0.000
z	0.000	0.000	4.496

<r²> (average value of r²) Å²

<r²>	50.941
(<r²>)^1/2	7.137

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-154.436408
Energy at 298.15K	-154.440987
HF Energy	-154.436408
Nuclear repulsion energy	74.998148

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3703	30.78
2	A	3265	3159	4.11
3	A	3157	3054	4.48
4	A	2943	2847	51.35
5	A	2888	2794	53.84
6	A	1488	1439	7.42
7	A	1458	1411	5.17
8	A	1419	1373	1.89
9	A	1264	1223	52.03
10	A	1218	1178	5.78
11	A	1103	1068	53.86
12	A	1058	1024	26.97
13	A	954	923	9.48
14	A	866	838	21.24
15	A	464	449	39.67
16	A	417	403	25.14
17	A	270	261	87.21
18	A	99	96	20.86

Unscaled Zero Point Vibrational Energy (zpe) 14078.9 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 13621.3 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 B3LYP/aug-cc-pVTZ

A	B	C
1.35111	0.33383	0.28285

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.113	-0.376	-0.057
C2	-0.005	0.520	0.034
C3	1.252	-0.254	-0.015
H4	-1.923	0.116	0.103
H5	-0.065	1.095	0.975
H6	-0.030	1.257	-0.781
H7	2.188	0.242	-0.224
H8	1.250	-1.296	0.266

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4279	2.3687	0.9614	2.0798	2.0886	3.3622	2.5569
C2	1.4279		1.4764	1.9618	1.1038	1.0991	2.2249	2.2193
C3	2.3687	1.4764		3.1990	2.1286	2.1240	1.0793	1.0793
H4	0.9614	1.9618	3.1990		2.2737	2.3806	4.1258	3.4777
H5	2.0798	1.1038	2.1286	2.2737		1.7630	2.6904	2.8192
H6	2.0886	1.0991	2.1240	2.3806	1.7630		2.5012	3.0414
H7	3.3622	2.2249	1.0793	4.1258	2.6904	2.5012		1.8663
H8	2.5569	2.2193	1.0793	3.4777	2.8192	3.0414	1.8663

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	109.277	O1	C2	H5	109.805
O1	C2	H6	110.819	C2	O1	H4	108.812
C2	C3	H7	120.245	C2	C3	H8	119.742
C3	C2	H5	110.335	C3	C2	H6	110.256
H5	C2	H6	106.319	H7	C3	H8	119.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.448
2	C	0.101
3	C	-0.851
4	H	0.115
5	H	0.221
6	H	0.204
7	H	0.299
8	H	0.359

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

	x	y	z	Total
	-0.218	1.704	0.340	1.751
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.750	-1.872	-0.543
y	-1.872	-19.674	-0.363
z	-0.543	-0.363	-20.826

Traceless
	x	y	z
x	3.500	-1.872	-0.543
y	-1.872	-0.886	-0.363
z	-0.543	-0.363	-2.614

Polar
3z²-r²	-5.228
x²-y²	2.924
xy	-1.872
xz	-0.543
yz	-0.363

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

	x	y	z
x	5.682	-0.206	-0.071
y	-0.206	4.940	0.040
z	-0.071	0.040	4.431

<r²> (average value of r²) Å²

<r²>	50.686
(<r²>)^1/2	7.119

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

using model chemistry: B3LYP/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: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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