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 ROHF/aug-cc-pVDZ

	hartrees
Energy at 0K	-153.473146
Energy at 298.15K	-153.477894
HF Energy	-153.473146
Nuclear repulsion energy	75.092820

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 ROHF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4168	4168	47.82
2	A'	3280	3280	11.16
3	A'	3160	3160	70.47
4	A'	1624	1624	0.29
5	A'	1587	1587	7.36
6	A'	1530	1530	8.25
7	A'	1325	1325	83.08
8	A'	1154	1154	122.17
9	A'	1060	1060	7.33
10	A'	635	635	12.92
11	A'	401	401	35.09
12	A"	3390	3390	17.82
13	A"	3195	3195	57.74
14	A"	1389	1389	1.10
15	A"	1256	1256	1.08
16	A"	856	856	0.62
17	A"	290	290	132.61
18	A"	84	84	0.30

Unscaled Zero Point Vibrational Energy (zpe) 15190.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15190.7 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 ROHF/aug-cc-pVDZ

A	B	C
1.27514	0.32976	0.29202

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

Geometric Data calculated at ROHF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.109	-0.346	0.000
C2	0.000	0.536	0.000
C3	1.261	-0.267	0.000
H4	-1.910	0.150	0.000
H5	-0.034	1.177	0.885
H6	-0.034	1.177	-0.885
H7	1.641	-0.674	-0.926
H8	1.641	-0.674	0.926

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4169	2.3708	0.9428	2.0632	2.0632	2.9198	2.9198
C2	1.4169		1.4948	1.9487	1.0926	1.0926	2.2394	2.2394
C3	2.3708	1.4948		3.1983	2.1313	2.1313	1.0809	1.0809
H4	0.9428	1.9487	3.1983		2.3143	2.3143	3.7613	3.7613
H5	2.0632	1.0926	2.1313	2.3143		1.7691	3.0837	2.4963
H6	2.0632	1.0926	2.1313	2.3143	1.7691		2.4963	3.0837
H7	2.9198	2.2394	1.0809	3.7613	3.0837	2.4963		1.8527
H8	2.9198	2.2394	1.0809	3.7613	2.4963	3.0837	1.8527

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	108.996	O1	C2	H5	109.926
O1	C2	H6	109.926	C2	O1	H4	109.706
C2	C3	H7	119.926	C2	C3	H8	119.926
C3	C2	H5	109.942	C3	C2	H6	109.942
H5	C2	H6	108.100	H7	C3	H8	117.968

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.616
2	C	0.806
3	C	0.357
4	H	0.089
5	H	-0.138
6	H	-0.138
7	H	-0.181
8	H	-0.181

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

	x	y	z	Total
	-0.209	1.559	0.000	1.573
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.371	-2.998	0.000
y	-2.998	-20.295	0.000
z	0.000	0.000	-18.987

Traceless
	x	y	z
x	2.270	-2.998	0.000
y	-2.998	-2.116	0.000
z	0.000	0.000	-0.155

Polar
3z²-r²	-0.309
x²-y²	2.924
xy	-2.998
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	50.294
(<r²>)^1/2	7.092

Conformer 2 (C1)

Jump to S1C1

Energy calculated at ROHF/aug-cc-pVDZ

	hartrees
Energy at 0K	-153.474088
Energy at 298.15K	-153.478902
HF Energy	-153.474088
Nuclear repulsion energy	75.303996

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 ROHF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4183	4183	57.08
2	A	3404	3404	10.69
3	A	3287	3287	9.10
4	A	3151	3151	64.86
5	A	3099	3099	75.61
6	A	1610	1610	2.54
7	A	1582	1582	10.90
8	A	1525	1525	2.59
9	A	1372	1372	81.21
10	A	1336	1336	16.13
11	A	1204	1204	48.42
12	A	1140	1140	35.08
13	A	1039	1039	6.17
14	A	933	933	15.60
15	A	477	477	17.96
16	A	417	417	42.29
17	A	301	301	113.07
18	A	162	162	13.68

Unscaled Zero Point Vibrational Energy (zpe) 15110.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15110.9 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 ROHF/aug-cc-pVDZ

A	B	C
1.35461	0.33581	0.28490

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

Geometric Data calculated at ROHF/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.100	-0.379	-0.056
C2	-0.019	0.522	0.037
C3	1.253	-0.250	-0.022
H4	-1.905	0.084	0.091
H5	-0.090	1.087	0.976
H6	-0.065	1.249	-0.779
H7	2.185	0.261	-0.213
H8	1.267	-1.285	0.280

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4103	2.3569	0.9408	2.0573	2.0603	3.3502	2.5565
C2	1.4103		1.4897	1.9370	1.0975	1.0938	2.2337	2.2319
C3	2.3569	1.4897		3.1782	2.1416	2.1345	1.0795	1.0788
H4	0.9408	1.9370	3.1782		2.2547	2.3455	4.1053	3.4605
H5	2.0573	1.0975	2.1416	2.2547		1.7629	2.6965	2.8201
H6	2.0603	1.0938	2.1345	2.3455	1.7629		2.5213	3.0523
H7	3.3502	2.2337	1.0795	4.1053	2.6965	2.5213		1.8646
H8	2.5565	2.2319	1.0788	3.4605	2.8201	3.0523	1.8646

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	108.697	O1	C2	H5	109.617
O1	C2	H6	110.085	C2	O1	H4	109.327
C2	C3	H7	119.939	C2	C3	H8	119.821
C3	C2	H5	110.829	C3	C2	H6	110.482
H5	C2	H6	107.122	H7	C3	H8	119.522

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.621
2	C	0.884
3	C	0.299
4	H	0.100
5	H	-0.124
6	H	-0.146
7	H	-0.204
8	H	-0.187

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

	x	y	z	Total
	-0.200	1.753	0.394	1.808
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.292	-1.885	-0.256
y	-1.885	-19.618	-0.489
z	-0.256	-0.489	-20.534

Traceless
	x	y	z
x	3.783	-1.885	-0.256
y	-1.885	-1.205	-0.489
z	-0.256	-0.489	-2.579

Polar
3z²-r²	-5.157
x²-y²	3.325
xy	-1.885
xz	-0.256
yz	-0.489

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	50.299
(<r²>)^1/2	7.092

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

using model chemistry: ROHF/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: ROHF/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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