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/6-311G**

	hartrees
Energy at 0K	-154.355634
Energy at 298.15K	-154.360241
HF Energy	-154.355634
Nuclear repulsion energy	74.867640

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3904	3734	18.71
2	A'	3154	3017	10.26
3	A'	2992	2862	67.21
4	A'	1520	1454	0.09
5	A'	1491	1426	6.96
6	A'	1444	1382	2.20
7	A'	1256	1202	61.15
8	A'	1067	1021	96.04
9	A'	1015	971	28.09
10	A'	644	616	22.75
11	A'	386	370	31.21
12	A"	3263	3121	12.96
13	A"	3029	2897	59.56
14	A"	1304	1247	0.36
15	A"	1176	1125	1.11
16	A"	822	786	0.26
17	A"	263	251	126.82
18	A"	63	60	3.38

Unscaled Zero Point Vibrational Energy (zpe) 14396.8 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 13770.5 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/6-311G**

A	B	C
1.26685	0.32915	0.29136

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.109	-0.357	0.000
C2	0.000	0.537	0.000
C3	1.253	-0.264	0.000
H4	-1.909	0.168	0.000
H5	-0.017	1.184	0.888
H6	-0.017	1.184	-0.888
H7	1.646	-0.659	-0.930
H8	1.646	-0.659	0.930

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4240	2.3640	0.9572	2.0869	2.0869	2.9234	2.9234
C2	1.4240		1.4876	1.9443	1.0993	1.0993	2.2370	2.2370
C3	2.3640	1.4876		3.1920	2.1215	2.1215	1.0838	1.0838
H4	0.9572	1.9443	3.1920		2.3239	2.3239	3.7669	3.7669
H5	2.0869	1.0993	2.1215	2.3239		1.7767	3.0770	2.4827
H6	2.0869	1.0993	2.1215	2.3239	1.7767		2.4827	3.0770
H7	2.9234	2.2370	1.0838	3.7669	3.0770	2.4827		1.8600
H8	2.9234	2.2370	1.0838	3.7669	2.4827	3.0770	1.8600

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	108.554	O1	C2	H5	110.942
O1	C2	H6	110.942	C2	O1	H4	107.863
C2	C3	H7	120.088	C2	C3	H8	120.088
C3	C2	H5	109.275	C3	C2	H6	109.275
H5	C2	H6	107.826	H7	C3	H8	118.198

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.405
2	C	-0.032
3	C	-0.276
4	H	0.240
5	H	0.100
6	H	0.100
7	H	0.136
8	H	0.136

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

	x	y	z	Total
	-0.224	1.541	0.000	1.558
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.747	-2.826	0.000
y	-2.826	-19.972	0.000
z	0.000	0.000	-18.678

Traceless
	x	y	z
x	2.578	-2.826	0.000
y	-2.826	-2.259	0.000
z	0.000	0.000	-0.318

Polar
3z²-r²	-0.637
x²-y²	3.225
xy	-2.826
xz	0.000
yz	0.000

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

	x	y	z
x	4.506	-0.457	0.000
y	-0.457	3.553	0.000
z	0.000	0.000	3.605

<r²> (average value of r²) Å²

<r²>	50.151
(<r²>)^1/2	7.082

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-154.357551
Energy at 298.15K	-154.362190
HF Energy	-154.357551
Nuclear repulsion energy	75.204272

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3930	3759	30.73
2	A	3285	3142	6.36
3	A	3168	3030	6.44
4	A	2964	2835	66.07
5	A	2908	2781	67.75
6	A	1506	1441	8.31
7	A	1473	1409	3.77
8	A	1426	1364	0.09
9	A	1288	1232	71.53
10	A	1237	1183	10.46
11	A	1145	1095	53.05
12	A	1072	1025	21.13
13	A	968	926	11.27
14	A	880	841	15.28
15	A	459	439	34.66
16	A	419	401	32.47
17	A	265	253	90.36
18	A	131	126	35.50

Unscaled Zero Point Vibrational Energy (zpe) 14260.6 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 13640.3 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 wB97X-D/6-311G**

A	B	C
1.35072	0.33660	0.28508

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.108	-0.377	-0.058
C2	-0.011	0.519	0.035
C3	1.249	-0.254	-0.022
H4	-1.908	0.121	0.104
H5	-0.060	1.087	0.983
H6	-0.033	1.264	-0.776
H7	2.191	0.245	-0.210
H8	1.244	-1.292	0.283

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4195	2.3597	0.9572	2.0795	2.0896	3.3603	2.5458
C2	1.4195		1.4790	1.9398	1.1060	1.1018	2.2325	2.2172
C3	2.3597	1.4790		3.1817	2.1263	2.1249	1.0828	1.0823
H4	0.9572	1.9398	3.1817		2.2629	2.3662	4.1133	3.4590
H5	2.0795	1.1060	2.1263	2.2629		1.7684	2.6832	2.8014
H6	2.0896	1.1018	2.1249	2.3662	1.7684		2.5109	3.0475
H7	3.3603	2.2325	1.0828	4.1133	2.6832	2.5109		1.8720
H8	2.5458	2.2172	1.0823	3.4590	2.8014	3.0475	1.8720

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	108.985	O1	C2	H5	110.241
O1	C2	H6	111.326	C2	O1	H4	107.825
C2	C3	H7	120.471	C2	C3	H8	119.102
C3	C2	H5	109.844	C3	C2	H6	109.981
H5	C2	H6	106.439	H7	C3	H8	119.679

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.406
2	C	-0.018
3	C	-0.307
4	H	0.243
5	H	0.105
6	H	0.107
7	H	0.128
8	H	0.148

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

	x	y	z	Total
	-0.329	1.730	0.420	1.811
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.951	-1.792	-0.552
y	-1.792	-19.127	-0.389
z	-0.552	-0.389	-20.214

Traceless
	x	y	z
x	3.719	-1.792	-0.552
y	-1.792	-1.045	-0.389
z	-0.552	-0.389	-2.674

Polar
3z²-r²	-5.349
x²-y²	3.176
xy	-1.792
xz	-0.552
yz	-0.389

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

	x	y	z
x	4.595	-0.249	-0.124
y	-0.249	3.997	-0.070
z	-0.124	-0.070	3.080

<r²> (average value of r²) Å²

<r²>	50.030
(<r²>)^1/2	7.073

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

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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