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/6-31G(2df,p)

	hartrees
Energy at 0K	-153.464072
Energy at 298.15K	-153.468781
HF Energy	-153.464072
Nuclear repulsion energy	75.363389

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4175	3781	39.94
2	A'	3280	2970	11.39
3	A'	3140	2843	72.45
4	A'	1649	1493	1.38
5	A'	1606	1454	8.10
6	A'	1553	1407	9.10
7	A'	1334	1208	93.05
8	A'	1167	1057	116.18
9	A'	1063	962	1.45
10	A'	637	577	10.50
11	A'	396	358	31.14
12	A"	3386	3066	18.35
13	A"	3170	2870	73.68
14	A"	1401	1269	1.14
15	A"	1270	1150	1.88
16	A"	856	775	0.79
17	A"	288	260	131.66
18	A"	70	63	0.09

Unscaled Zero Point Vibrational Energy (zpe) 15219.9 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 13781.6 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/6-31G(2df,p)

A	B	C
1.28548	0.33177	0.29368

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.107	-0.336	0.000
C2	0.000	0.533	0.000
C3	1.259	-0.274	0.000
H4	-1.899	0.171	0.000
H5	-0.024	1.176	0.878
H6	-0.024	1.176	-0.878
H7	1.625	-0.693	-0.920
H8	1.625	-0.693	0.920

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4073	2.3664	0.9403	2.0573	2.0573	2.9048	2.9048
C2	1.4073		1.4950	1.9327	1.0891	1.0891	2.2336	2.2336
C3	2.3664	1.4950		3.1884	2.1257	2.1257	1.0753	1.0753
H4	0.9403	1.9327	3.1884		2.3015	2.3015	3.7429	3.7429
H5	2.0573	1.0891	2.1257	2.3015		1.7569	3.0734	2.4925
H6	2.0573	1.0891	2.1257	2.3015	1.7569		2.4925	3.0734
H7	2.9048	2.2336	1.0753	3.7429	3.0734	2.4925		1.8403
H8	2.9048	2.2336	1.0753	3.7429	2.4925	3.0734	1.8403

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	109.208	O1	C2	H5	110.343
O1	C2	H6	110.343	C2	O1	H4	109.209
C2	C3	H7	119.803	C2	C3	H8	119.803
C3	C2	H5	109.700	C3	C2	H6	109.700
H5	C2	H6	107.529	H7	C3	H8	117.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.565
2	C	0.021
3	C	-0.307
4	H	0.326
5	H	0.111
6	H	0.111
7	H	0.151
8	H	0.151

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

	x	y	z	Total
	-0.223	1.474	0.000	1.490
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.774	-2.763	0.000
y	-2.763	-19.627	0.000
z	0.000	0.000	-18.636

Traceless
	x	y	z
x	2.358	-2.763	0.000
y	-2.763	-1.922	0.000
z	0.000	0.000	-0.436

Polar
3z²-r²	-0.872
x²-y²	2.853
xy	-2.763
xz	0.000
yz	0.000

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

	x	y	z
x	3.970	-0.424	0.000
y	-0.424	3.272	0.000
z	0.000	0.000	3.491

<r²> (average value of r²) Å²

<r²>	49.704
(<r²>)^1/2	7.050

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-153.465145
Energy at 298.15K	-153.469972
HF Energy	-153.465145
Nuclear repulsion energy	75.570057

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4190	3794	47.66
2	A	3401	3080	11.42
3	A	3289	2978	8.95
4	A	3130	2834	77.70
5	A	3080	2789	81.43
6	A	1637	1483	3.21
7	A	1601	1449	12.39
8	A	1544	1398	2.38
9	A	1381	1251	81.34
10	A	1347	1220	22.77
11	A	1220	1105	34.95
12	A	1144	1035	43.80
13	A	1046	947	6.44
14	A	939	850	14.45
15	A	481	436	17.98
16	A	424	384	29.97
17	A	292	264	113.74
18	A	175	159	14.88

Unscaled Zero Point Vibrational Energy (zpe) 15159.6 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 13727.1 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 HF/6-31G(2df,p)

A	B	C
1.36288	0.33803	0.28682

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.097	-0.377	-0.047
C2	-0.024	0.517	0.038
C3	1.251	-0.252	-0.041
H4	-1.905	0.092	0.049
H5	-0.067	1.078	0.978
H6	-0.063	1.254	-0.766
H7	2.181	0.273	-0.165
H8	1.268	-1.272	0.295

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.3996	2.3519	0.9395	2.0559	2.0608	3.3445	2.5520
C2	1.3996		1.4916	1.9285	1.0946	1.0912	2.2285	2.2220
C3	2.3519	1.4916		3.1766	2.1318	2.1255	1.0748	1.0741
H4	0.9395	1.9285	3.1766		2.2829	2.3253	4.0963	3.4632
H5	2.0559	1.0946	2.1318	2.2829		1.7528	2.6479	2.7872
H6	2.0608	1.0912	2.1255	2.3253	1.7528		2.5220	3.0455
H7	3.3445	2.2285	1.0748	4.0963	2.6479	2.5220		1.8520
H8	2.5520	2.2220	1.0741	3.4632	2.7872	3.0455	1.8520

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	108.831	O1	C2	H5	110.432
O1	C2	H6	111.058	C2	O1	H4	109.493
C2	C3	H7	119.649	C2	C3	H8	119.104
C3	C2	H5	110.086	C3	C2	H6	109.793
H5	C2	H6	106.627	H7	C3	H8	119.041

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.561
2	C	0.018
3	C	-0.313
4	H	0.328
5	H	0.110
6	H	0.112
7	H	0.144
8	H	0.162

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

	x	y	z	Total
	-0.239	1.638	0.416	1.707
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.784	-1.770	-0.243
y	-1.770	-19.103	-0.438
z	-0.243	-0.438	-19.976

Traceless
	x	y	z
x	3.756	-1.770	-0.243
y	-1.770	-1.223	-0.438
z	-0.243	-0.438	-2.533

Polar
3z²-r²	-5.066
x²-y²	3.319
xy	-1.770
xz	-0.243
yz	-0.438

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

	x	y	z
x	4.187	-0.098	-0.092
y	-0.098	3.661	-0.126
z	-0.092	-0.126	2.887

<r²> (average value of r²) Å²

<r²>	49.710
(<r²>)^1/2	7.051

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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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