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/6-31G(2df,p)

	hartrees
Energy at 0K	-154.296641
Energy at 298.15K
HF Energy	-154.296641
Nuclear repulsion energy	74.967023

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3890	3705	22.16
2	A'	3205	3053	6.37
3	A'	3020	2877	56.10
4	A'	1527	1454	0.68
5	A'	1490	1419	6.67
6	A'	1442	1373	8.16
7	A'	1239	1180	53.02
8	A'	1092	1040	112.27
9	A'	1032	983	3.82
10	A'	587	559	10.38
11	A'	369	352	30.68
12	A"	3317	3159	8.86
13	A"	3058	2912	54.44
14	A"	1295	1234	0.56
15	A"	1179	1123	1.20
16	A"	809	771	0.35
17	A"	213	203	116.58
18	A"	168i	160i	0.29

Unscaled Zero Point Vibrational Energy (zpe) 14298.3 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 13617.7 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 M06-2X/6-31G(2df,p)

A	B	C
1.26430	0.33091	0.29244

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.107	-0.359	0.000
C2	0.000	0.535	0.000
C3	1.257	-0.259	0.000
H4	-1.909	0.169	0.000
H5	-0.030	1.185	0.887
H6	-0.030	1.185	-0.887
H7	1.642	-0.663	-0.927
H8	1.642	-0.663	0.927

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4233	2.3659	0.9605	2.0809	2.0809	2.9170	2.9170
C2	1.4233		1.4868	1.9442	1.0992	1.0992	2.2340	2.2340
C3	2.3659	1.4868		3.1948	2.1271	2.1271	1.0819	1.0819
H4	0.9605	1.9442	3.1948		2.3132	2.3132	3.7634	3.7634
H5	2.0809	1.0992	2.1271	2.3132		1.7731	3.0814	2.4916
H6	2.0809	1.0992	2.1271	2.3132	1.7731		2.4916	3.0814
H7	2.9170	2.2340	1.0819	3.7634	3.0814	2.4916		1.8537
H8	2.9170	2.2340	1.0819	3.7634	2.4916	3.0814	1.8537

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	108.758	O1	C2	H5	110.506
O1	C2	H6	110.506	C2	O1	H4	107.705
C2	C3	H7	120.028	C2	C3	H8	120.028
C3	C2	H5	109.773	C3	C2	H6	109.773
H5	C2	H6	107.515	H7	C3	H8	117.901

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.482
2	C	-0.033
3	C	-0.301
4	H	0.310
5	H	0.104
6	H	0.104
7	H	0.148
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
	-0.202	1.360	0.000	1.374
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.574	-2.690	0.000
y	-2.690	-19.688	0.000
z	0.000	0.000	-18.597

Traceless
	x	y	z
x	2.568	-2.690	0.000
y	-2.690	-2.102	0.000
z	0.000	0.000	-0.466

Polar
3z²-r²	-0.931
x²-y²	3.114
xy	-2.690
xz	0.000
yz	0.000

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

	x	y	z
x	4.363	-0.467	0.000
y	-0.467	3.448	0.000
z	0.000	0.000	3.667

<r²> (average value of r²) Å²

<r²>	49.899
(<r²>)^1/2	7.064

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-154.298043
Energy at 298.15K	-154.302912
HF Energy	-154.298043
Nuclear repulsion energy	75.262626

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3917	3730	33.47
2	A	3314	3156	4.37
3	A	3196	3044	4.36
4	A	3010	2867	58.25
5	A	2943	2803	60.29
6	A	1507	1435	5.81
7	A	1478	1407	8.50
8	A	1426	1358	1.43
9	A	1282	1221	72.25
10	A	1234	1175	7.53
11	A	1165	1109	45.19
12	A	1080	1029	23.83
13	A	978	931	8.64
14	A	873	831	11.76
15	A	458	436	23.16
16	A	416	396	30.60
17	A	326	310	87.00
18	A	240	229	21.62

Unscaled Zero Point Vibrational Energy (zpe) 14420.0 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 13733.7 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 M06-2X/6-31G(2df,p)

A	B	C
1.34477	0.33782	0.28627

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.098	-0.381	-0.058
C2	-0.015	0.522	0.036
C3	1.244	-0.253	-0.021
H4	-1.901	0.117	0.105
H5	-0.074	1.097	0.979
H6	-0.041	1.262	-0.780
H7	2.183	0.246	-0.214
H8	1.241	-1.288	0.287

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4139	2.3457	0.9587	2.0758	2.0830	3.3436	2.5325
C2	1.4139		1.4791	1.9305	1.1058	1.1016	2.2285	2.2179
C3	2.3457	1.4791		3.1687	2.1346	2.1268	1.0803	1.0804
H4	0.9587	1.9305	3.1687		2.2497	2.3565	4.0977	3.4466
H5	2.0758	1.1058	2.1346	2.2497		1.7669	2.6904	2.8102
H6	2.0830	1.1016	2.1268	2.3565	1.7669		2.5097	3.0477
H7	3.3436	2.2285	1.0803	4.0977	2.6904	2.5097		1.8684
H8	2.5325	2.2179	1.0804	3.4466	2.8102	3.0477	1.8684

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	108.329	O1	C2	H5	110.335
O1	C2	H6	111.198	C2	O1	H4	107.350
C2	C3	H7	120.284	C2	C3	H8	119.303
C3	C2	H5	110.502	C3	C2	H6	110.142
H5	C2	H6	106.343	H7	C3	H8	119.702

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.480
2	C	-0.032
3	C	-0.304
4	H	0.314
5	H	0.106
6	H	0.108
7	H	0.136
8	H	0.152

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

	x	y	z	Total
	-0.285	1.532	0.439	1.619
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.772	-1.718	-0.437
y	-1.718	-19.011	-0.432
z	-0.437	-0.432	-19.971

Traceless
	x	y	z
x	3.719	-1.718	-0.437
y	-1.718	-1.140	-0.432
z	-0.437	-0.432	-2.579

Polar
3z²-r²	-5.158
x²-y²	3.240
xy	-1.718
xz	-0.437
yz	-0.432

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

	x	y	z
x	4.535	-0.173	-0.139
y	-0.173	3.910	-0.136
z	-0.139	-0.136	3.033

<r²> (average value of r²) Å²

<r²>	49.823
(<r²>)^1/2	7.059

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

using model chemistry: M06-2X/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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