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 wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-154.377392
Energy at 298.15K	-154.381910
HF Energy	-154.377392
Nuclear repulsion energy	74.895521

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3887	3718	22.17
2	A'	3165	3028	8.23
3	A'	3007	2877	56.39
4	A'	1519	1453	0.01
5	A'	1485	1420	5.61
6	A'	1434	1372	6.56
7	A'	1241	1187	45.07
8	A'	1060	1014	91.68
9	A'	1002	958	40.76
10	A'	629	601	18.67
11	A'	390	373	29.66
12	A"	3272	3130	9.41
13	A"	3044	2911	39.57
14	A"	1299	1243	0.39
15	A"	1171	1120	0.37
16	A"	819	784	0.13
17	A"	247	237	112.17
18	A"	31	30	2.12

Unscaled Zero Point Vibrational Energy (zpe) 14350.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 13727.2 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 wB97X-D/aug-cc-pVTZ

A	B	C
1.27773	0.32817	0.29102

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.110	-0.359	0.000
C2	0.000	0.534	0.000
C3	1.254	-0.262	0.000
H4	-1.920	0.151	0.000
H5	-0.027	1.179	0.886
H6	-0.027	1.179	-0.886
H7	1.664	-0.635	-0.928
H8	1.664	-0.635	0.928

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4246	2.3662	0.9573	2.0790	2.0790	2.9377	2.9377
C2	1.4246		1.4857	1.9577	1.0956	1.0956	2.2354	2.2354
C3	2.3662	1.4857		3.2009	2.1214	2.1214	1.0811	1.0811
H4	0.9573	1.9577	3.2009		2.3290	2.3290	3.7844	3.7844
H5	2.0790	1.0956	2.1214	2.3290		1.7715	3.0721	2.4796
H6	2.0790	1.0956	2.1214	2.3290	1.7715		2.4796	3.0721
H7	2.9377	2.2354	1.0811	3.7844	3.0721	2.4796		1.8567
H8	2.9377	2.2354	1.0811	3.7844	2.4796	3.0721	1.8567

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	108.767	O1	C2	H5	110.476
O1	C2	H6	110.476	C2	O1	H4	108.964
C2	C3	H7	120.312	C2	C3	H8	120.312
C3	C2	H5	109.612	C3	C2	H6	109.612
H5	C2	H6	107.886	H7	C3	H8	118.348

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.451
2	C	-0.001
3	C	-0.787
4	H	0.124
5	H	0.238
6	H	0.238
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
	-0.132	1.526	0.000	1.531
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.097	-2.894	0.000
y	-2.894	-20.365	0.000
z	0.000	0.000	-18.947

Traceless
	x	y	z
x	2.559	-2.894	0.000
y	-2.894	-2.343	0.000
z	0.000	0.000	-0.216

Polar
3z²-r²	-0.433
x²-y²	3.268
xy	-2.894
xz	0.000
yz	0.000

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

	x	y	z
x	5.521	-0.159	0.000
y	-0.159	4.635	0.000
z	0.000	0.000	4.428

<r²> (average value of r²) Å²

<r²>	50.409
(<r²>)^1/2	7.100

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-154.379382
Energy at 298.15K	-154.384063
HF Energy	-154.379382
Nuclear repulsion energy	75.273444

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3914	3744	35.44
2	A	3294	3151	4.30
3	A	3180	3042	5.21
4	A	2973	2844	48.68
5	A	2927	2800	54.21
6	A	1495	1430	9.46
7	A	1471	1407	4.66
8	A	1428	1366	0.64
9	A	1276	1221	56.85
10	A	1236	1182	8.13
11	A	1140	1091	61.57
12	A	1062	1016	18.38
13	A	962	920	8.29
14	A	884	846	17.58
15	A	470	450	44.64
16	A	425	406	20.80
17	A	260	249	75.39
18	A	150	144	36.16

Unscaled Zero Point Vibrational Energy (zpe) 14273.7 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 13654.2 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 wB97X-D/aug-cc-pVTZ

A	B	C
1.35952	0.33686	0.28495

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.109	-0.375	-0.057
C2	-0.008	0.518	0.035
C3	1.250	-0.252	-0.020
H4	-1.917	0.115	0.100
H5	-0.065	1.085	0.978
H6	-0.037	1.257	-0.776
H7	2.188	0.247	-0.213
H8	1.249	-1.292	0.273

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4202	2.3628	0.9575	2.0717	2.0816	3.3586	2.5515
C2	1.4202		1.4765	1.9514	1.1023	1.0981	2.2264	2.2163
C3	2.3628	1.4765		3.1904	2.1250	2.1231	1.0797	1.0797
H4	0.9575	1.9514	3.1904		2.2671	2.3678	4.1183	3.4687
H5	2.0717	1.1023	2.1250	2.2671		1.7633	2.6826	2.8061
H6	2.0816	1.0981	2.1231	2.3678	1.7633		2.5071	3.0417
H7	3.3586	2.2264	1.0797	4.1183	2.6826	2.5071		1.8669
H8	2.5515	2.2163	1.0797	3.4687	2.8061	3.0417	1.8669

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	109.293	O1	C2	H5	109.785
O1	C2	H6	110.848	C2	O1	H4	108.743
C2	C3	H7	120.352	C2	C3	H8	119.415
C3	C2	H5	110.135	C3	C2	H6	110.235
H5	C2	H6	106.516	H7	C3	H8	119.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.454
2	C	-0.023
3	C	-0.874
4	H	0.113
5	H	0.286
6	H	0.274
7	H	0.307
8	H	0.371

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

	x	y	z	Total
	-0.271	1.699	0.272	1.742
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.369	-1.855	-0.419
y	-1.855	-19.355	-0.299
z	-0.419	-0.299	-20.607

Traceless
	x	y	z
x	3.612	-1.855	-0.419
y	-1.855	-0.867	-0.299
z	-0.419	-0.299	-2.745

Polar
3z²-r²	-5.491
x²-y²	2.986
xy	-1.855
xz	-0.419
yz	-0.299

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

	x	y	z
x	5.455	-0.179	-0.048
y	-0.179	4.828	0.024
z	-0.048	0.024	4.346

<r²> (average value of r²) Å²

<r²>	50.211
(<r²>)^1/2	7.086

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

using model chemistry: wB97X-D/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: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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