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 LSDA/aug-cc-pVTZ

	hartrees
Energy at 0K	-153.613995
Energy at 298.15K
HF Energy	-153.613995
Nuclear repulsion energy	75.020553

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 LSDA/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3703	3669	12.94
2	A'	3077	3048	4.46
3	A'	2900	2873	49.93
4	A'	1443	1430	0.05
5	A'	1405	1391	8.44
6	A'	1354	1341	5.00
7	A'	1176	1165	20.74
8	A'	1043	1033	67.21
9	A'	982	973	76.40
10	A'	632	626	18.80
11	A'	366	363	27.48
12	A"	3185	3155	3.08
13	A"	2936	2908	30.19
14	A"	1219	1208	0.20
15	A"	1119	1109	0.22
16	A"	780	773	0.00
17	A"	188	187	105.27
18	A"	260i	258i	5.97

Unscaled Zero Point Vibrational Energy (zpe) 13624.0 cm^-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 13495.9 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 LSDA/aug-cc-pVTZ

A	B	C
1.27784	0.33177	0.29445

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

Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.102	-0.378	0.000
C2	0.000	0.528	0.000
C3	1.245	-0.241	0.000
H4	-1.923	0.144	0.000
H5	-0.044	1.178	0.895
H6	-0.044	1.178	-0.895
H7	1.680	-0.595	-0.935
H8	1.680	-0.595	0.935

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4271	2.3515	0.9728	2.0843	2.0843	2.9436	2.9436
C2	1.4271		1.4634	1.9611	1.1069	1.1069	2.2267	2.2267
C3	2.3515	1.4634		3.1915	2.1156	2.1156	1.0904	1.0904
H4	0.9728	1.9611	3.1915		2.3243	2.3243	3.7953	3.7953
H5	2.0843	1.1069	2.1156	2.3243		1.7896	3.0763	2.4731
H6	2.0843	1.1069	2.1156	2.3243	1.7896		2.4731	3.0763
H7	2.9436	2.2267	1.0904	3.7953	3.0763	2.4731		1.8704
H8	2.9436	2.2267	1.0904	3.7953	2.4731	3.0763	1.8704

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	108.874	O1	C2	H5	110.030
O1	C2	H6	110.030	C2	O1	H4	108.105
C2	C3	H7	120.660	C2	C3	H8	120.660
C3	C2	H5	110.015	C3	C2	H6	110.015
H5	C2	H6	107.871	H7	C3	H8	118.111

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.398
2	C	0.074
3	C	-0.702
4	H	0.121
5	H	0.171
6	H	0.171
7	H	0.281
8	H	0.281

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

	x	y	z	Total
	-0.145	1.477	0.000	1.484
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.292	-2.893	0.000
y	-2.893	-20.873	0.000
z	0.000	0.000	-19.296

Traceless
	x	y	z
x	2.792	-2.893	0.000
y	-2.893	-2.579	0.000
z	0.000	0.000	-0.213

Polar
3z²-r²	-0.427
x²-y²	3.581
xy	-2.893
xz	0.000
yz	0.000

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

	x	y	z
x	6.278	-0.234	0.000
y	-0.234	5.032	0.000
z	0.000	0.000	4.745

<r²> (average value of r²) Å²

<r²>	50.356
(<r²>)^1/2	7.096

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/aug-cc-pVTZ

	hartrees
Energy at 0K	-153.618126
Energy at 298.15K	-153.622626
HF Energy	-153.618126
Nuclear repulsion energy	75.572000

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 LSDA/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3751	3716	40.28
2	A	3209	3179	0.37
3	A	3094	3065	1.05
4	A	2814	2787	46.26
5	A	2775	2749	41.45
6	A	1412	1399	18.29
7	A	1375	1362	0.92
8	A	1337	1325	2.48
9	A	1208	1197	52.88
10	A	1154	1143	7.59
11	A	1134	1123	84.67
12	A	1044	1034	6.49
13	A	897	888	14.05
14	A	852	844	13.11
15	A	457	453	66.11
16	A	416	412	12.72
17	A	284	281	63.00
18	A	70	69	39.09

Unscaled Zero Point Vibrational Energy (zpe) 13640.5 cm^-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 13512.3 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 LSDA/aug-cc-pVTZ

A	B	C
1.37720	0.34165	0.28888

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

Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.099	-0.372	-0.059
C2	-0.002	0.513	0.033
C3	1.233	-0.253	-0.012
H4	-1.912	0.129	0.114
H5	-0.059	1.090	0.985
H6	-0.019	1.262	-0.785
H7	2.180	0.243	-0.222
H8	1.217	-1.308	0.259

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4126	2.3364	0.9703	2.0757	2.0892	3.3407	2.5186
C2	1.4126		1.4541	1.9497	1.1145	1.1094	2.2135	2.2027
C3	2.3364	1.4541		3.1710	2.1133	2.1116	1.0890	1.0894
H4	0.9703	1.9497	3.1710		2.2612	2.3827	4.1074	3.4463
H5	2.0757	1.1145	2.1133	2.2612		1.7787	2.6809	2.8113
H6	2.0892	1.1094	2.1116	2.3827	1.7787		2.4878	3.0364
H7	3.3407	2.2135	1.0890	4.1074	2.6809	2.4878		1.8876
H8	2.5186	2.2027	1.0894	3.4463	2.8113	3.0364	1.8876

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	109.172	O1	C2	H5	109.886
O1	C2	H6	111.306	C2	O1	H4	108.380
C2	C3	H7	120.334	C2	C3	H8	119.302
C3	C2	H5	110.019	C3	C2	H6	110.198
H5	C2	H6	106.229	H7	C3	H8	120.112

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.393
2	C	0.044
3	C	-0.758
4	H	0.116
5	H	0.213
6	H	0.218
7	H	0.230
8	H	0.330

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

	x	y	z	Total
	-0.450	1.718	0.243	1.793
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.680	-1.786	-0.425
y	-1.786	-19.614	-0.205
z	-0.425	-0.205	-21.149

Traceless
	x	y	z
x	3.702	-1.786	-0.425
y	-1.786	-0.699	-0.205
z	-0.425	-0.205	-3.003

Polar
3z²-r²	-6.005
x²-y²	2.934
xy	-1.786
xz	-0.425
yz	-0.205

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

	x	y	z
x	6.153	-0.372	-0.069
y	-0.372	5.316	0.041
z	-0.069	0.041	4.735

<r²> (average value of r²) Å²

<r²>	50.037
(<r²>)^1/2	7.074

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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