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 M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-154.356397
Energy at 298.15K
HF Energy	-154.356397
Nuclear repulsion energy	74.934552

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 M06-2X/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3877	3705	30.37
2	A'	3193	3052	5.17
3	A'	3039	2904	45.08
4	A'	1527	1459	0.19
5	A'	1489	1423	6.00
6	A'	1432	1368	7.14
7	A'	1225	1171	45.41
8	A'	1073	1026	109.27
9	A'	1017	972	20.88
10	A'	586	560	12.11
11	A'	377	360	34.72
12	A"	3299	3153	5.72
13	A"	3075	2939	32.22
14	A"	1299	1242	0.67
15	A"	1176	1124	0.60
16	A"	814	778	0.20
17	A"	228	218	118.41
18	A"	191i	183i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14268.2 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 13636.2 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 M06-2X/aug-cc-pVTZ

A	B	C
1.26540	0.33036	0.29204

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

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.105	-0.372	0.000
C2	0.000	0.539	0.000
C3	1.256	-0.248	0.000
H4	-1.922	0.134	0.000
H5	-0.045	1.178	0.886
H6	-0.045	1.178	-0.886
H7	1.658	-0.630	-0.926
H8	1.658	-0.630	0.926

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4320	2.3650	0.9607	2.0767	2.0767	2.9254	2.9254
C2	1.4320		1.4824	1.9638	1.0938	1.0938	2.2294	2.2294
C3	2.3650	1.4824		3.2011	2.1241	2.1241	1.0791	1.0791
H4	0.9607	1.9638	3.2011		2.3234	2.3234	3.7754	3.7754
H5	2.0767	1.0938	2.1241	2.3234		1.7728	3.0741	2.4832
H6	2.0767	1.0938	2.1241	2.3234	1.7728		2.4832	3.0741
H7	2.9254	2.2294	1.0791	3.7754	3.0741	2.4832		1.8525
H8	2.9254	2.2294	1.0791	3.7754	2.4832	3.0741	1.8525

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	108.471	O1	C2	H5	109.884
O1	C2	H6	109.884	C2	O1	H4	108.721
C2	C3	H7	120.180	C2	C3	H8	120.180
C3	C2	H5	110.166	C3	C2	H6	110.166
H5	C2	H6	108.267	H7	C3	H8	118.266

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.498
2	C	0.100
3	C	-1.120
4	H	0.214
5	H	0.246
6	H	0.246
7	H	0.406
8	H	0.406

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

	x	y	z	Total
	-0.149	1.528	0.000	1.535
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.263	-2.937	0.000
y	-2.937	-20.543	0.000
z	0.000	0.000	-19.108

Traceless
	x	y	z
x	2.562	-2.937	0.000
y	-2.937	-2.358	0.000
z	0.000	0.000	-0.205

Polar
3z²-r²	-0.409
x²-y²	3.280
xy	-2.937
xz	0.000
yz	0.000

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

	x	y	z
x	5.528	-0.135	0.000
y	-0.135	4.604	0.000
z	0.000	0.000	4.346

<r²> (average value of r²) Å²

<r²>	50.376
(<r²>)^1/2	7.098

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-154.357633
Energy at 298.15K	-154.362371
HF Energy	-154.357633
Nuclear repulsion energy	75.243019

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 M06-2X/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3906	3733	45.61
2	A	3298	3152	2.04
3	A	3185	3044	3.42
4	A	3016	2883	37.53
5	A	2959	2828	43.77
6	A	1502	1435	5.98
7	A	1473	1408	7.39
8	A	1425	1362	1.57
9	A	1272	1216	57.73
10	A	1235	1180	11.82
11	A	1147	1096	57.11
12	A	1078	1030	24.60
13	A	971	928	9.00
14	A	877	838	11.80
15	A	456	436	24.06
16	A	421	402	36.20
17	A	267	256	75.91
18	A	189	181	39.65

Unscaled Zero Point Vibrational Energy (zpe) 14338.2 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 13703.1 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 M06-2X/aug-cc-pVTZ

A	B	C
1.34861	0.33717	0.28563

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

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.102	-0.377	-0.057
C2	-0.009	0.522	0.035
C3	1.245	-0.254	-0.018
H4	-1.914	0.108	0.102
H5	-0.071	1.091	0.976
H6	-0.038	1.256	-0.780
H7	2.182	0.242	-0.218
H8	1.240	-1.291	0.277

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4192	2.3515	0.9591	2.0712	2.0787	3.3460	2.5366
C2	1.4192		1.4758	1.9507	1.1013	1.0969	2.2230	2.2146
C3	2.3515	1.4758		3.1824	2.1284	2.1225	1.0780	1.0781
H4	0.9591	1.9507	3.1824		2.2644	2.3690	4.1105	3.4550
H5	2.0712	1.1013	2.1284	2.2644		1.7641	2.6875	2.8073
H6	2.0787	1.0969	2.1225	2.3690	1.7641		2.5043	3.0387
H7	3.3460	2.2230	1.0780	4.1105	2.6875	2.5043		1.8653
H8	2.5366	2.2146	1.0781	3.4550	2.8073	3.0387	1.8653

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	108.623	O1	C2	H5	109.879
O1	C2	H6	110.763	C2	O1	H4	108.667
C2	C3	H7	120.228	C2	C3	H8	119.443
C3	C2	H5	110.519	C3	C2	H6	110.310
H5	C2	H6	106.745	H7	C3	H8	119.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.528
2	C	0.020
3	C	-1.152
4	H	0.202
5	H	0.289
6	H	0.294
7	H	0.384
8	H	0.492

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

	x	y	z	Total
	-0.227	1.714	0.399	1.774
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.450	-1.865	-0.516
y	-1.865	-19.621	-0.467
z	-0.516	-0.467	-20.728

Traceless
	x	y	z
x	3.725	-1.865	-0.516
y	-1.865	-1.032	-0.467
z	-0.516	-0.467	-2.692

Polar
3z²-r²	-5.385
x²-y²	3.171
xy	-1.865
xz	-0.516
yz	-0.467

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

	x	y	z
x	5.435	-0.166	-0.061
y	-0.166	4.733	0.034
z	-0.061	0.034	4.292

<r²> (average value of r²) Å²

<r²>	50.288
(<r²>)^1/2	7.091

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

using model chemistry: M06-2X/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: M06-2X/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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