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/6-31+G**

	hartrees
Energy at 0K	-154.298845
Energy at 298.15K
HF Energy	-154.298845
Nuclear repulsion energy	74.803955

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3887	3701	27.57
2	A'	3212	3059	6.24
3	A'	3041	2896	59.82
4	A'	1530	1457	0.19
5	A'	1495	1423	6.67
6	A'	1428	1360	6.84
7	A'	1218	1160	52.76
8	A'	1083	1031	128.85
9	A'	1023	974	11.71
10	A'	607	578	19.05
11	A'	382	364	41.08
12	A"	3323	3164	8.98
13	A"	3081	2934	49.08
14	A"	1298	1236	0.42
15	A"	1178	1122	1.21
16	A"	815	776	0.26
17	A"	205	195	149.34
18	A"	172i	163i	0.18

Unscaled Zero Point Vibrational Energy (zpe) 14317.2 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 13632.8 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/6-31+G**

A	B	C
1.25389	0.33030	0.29161

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.105	-0.369	0.000
C2	0.000	0.542	0.000
C3	1.258	-0.251	0.000
H4	-1.926	0.135	0.000
H5	-0.042	1.183	0.890
H6	-0.042	1.183	-0.890
H7	1.648	-0.648	-0.929
H8	1.648	-0.648	0.929

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4316	2.3659	0.9642	2.0814	2.0814	2.9187	2.9187
C2	1.4316		1.4871	1.9687	1.0982	1.0982	2.2348	2.2348
C3	2.3659	1.4871		3.2080	2.1306	2.1306	1.0829	1.0829
H4	0.9642	1.9687	3.2080		2.3330	2.3330	3.7754	3.7754
H5	2.0814	1.0982	2.1306	2.3330		1.7803	3.0852	2.4920
H6	2.0814	1.0982	2.1306	2.3330	1.7803		2.4920	3.0852
H7	2.9187	2.2348	1.0829	3.7754	3.0852	2.4920		1.8582
H8	2.9187	2.2348	1.0829	3.7754	2.4920	3.0852	1.8582

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	108.299	O1	C2	H5	110.031
O1	C2	H6	110.031	C2	O1	H4	108.955
C2	C3	H7	119.994	C2	C3	H8	119.994
C3	C2	H5	110.092	C3	C2	H6	110.092
H5	C2	H6	108.297	H7	C3	H8	118.177

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.536
2	C	-0.171
3	C	-0.259
4	H	0.356
5	H	0.138
6	H	0.138
7	H	0.167
8	H	0.167

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

	x	y	z	Total
	-0.178	1.668	0.000	1.677
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.110	-3.215	0.000
y	-3.215	-20.671	0.000
z	0.000	0.000	-19.208

Traceless
	x	y	z
x	2.830	-3.215	0.000
y	-3.215	-2.513	0.000
z	0.000	0.000	-0.317

Polar
3z²-r²	-0.634
x²-y²	3.562
xy	-3.215
xz	0.000
yz	0.000

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

	x	y	z
x	4.884	-0.238	0.000
y	-0.238	4.045	0.000
z	0.000	0.000	3.912

<r²> (average value of r²) Å²

<r²>	50.470
(<r²>)^1/2	7.104

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-154.299709
Energy at 298.15K	-154.304498
HF Energy	-154.299709
Nuclear repulsion energy	75.072040

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3918	3731	41.94
2	A	3319	3160	3.99
3	A	3202	3049	4.51
4	A	3031	2886	55.30
5	A	2964	2823	60.43
6	A	1507	1435	5.12
7	A	1478	1408	9.87
8	A	1422	1354	2.07
9	A	1269	1208	59.58
10	A	1231	1172	21.08
11	A	1153	1098	54.98
12	A	1080	1029	28.96
13	A	976	929	10.77
14	A	872	830	11.51
15	A	459	437	25.33
16	A	411	391	56.61
17	A	292	278	106.81
18	A	218	208	32.64

Unscaled Zero Point Vibrational Energy (zpe) 14401.4 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 13713.0 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/6-31+G**

A	B	C
1.33610	0.33619	0.28503

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.102	-0.379	-0.058
C2	-0.011	0.525	0.036
C3	1.247	-0.254	-0.019
H4	-1.920	0.102	0.102
H5	-0.073	1.095	0.982
H6	-0.040	1.261	-0.782
H7	2.187	0.242	-0.222
H8	1.242	-1.293	0.282

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4201	2.3530	0.9625	2.0764	2.0831	3.3512	2.5392
C2	1.4201		1.4807	1.9570	1.1056	1.1012	2.2310	2.2218
C3	2.3530	1.4807		3.1899	2.1366	2.1299	1.0819	1.0821
H4	0.9625	1.9570	3.1899		2.2739	2.3787	4.1225	3.4614
H5	2.0764	1.1056	2.1366	2.2739		1.7721	2.6995	2.8149
H6	2.0831	1.1012	2.1299	2.3787	1.7721		2.5127	3.0500
H7	3.3512	2.2310	1.0819	4.1225	2.6995	2.5127		1.8721
H8	2.5392	2.2218	1.0821	3.4614	2.8149	3.0500	1.8721

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	108.399	O1	C2	H5	109.970
O1	C2	H6	110.783	C2	O1	H4	108.922
C2	C3	H7	120.252	C2	C3	H8	119.400
C3	C2	H5	110.567	C3	C2	H6	110.295
H5	C2	H6	106.834	H7	C3	H8	119.789

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.548
2	C	-0.163
3	C	-0.264
4	H	0.359
5	H	0.141
6	H	0.143
7	H	0.155
8	H	0.177

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

	x	y	z	Total
	-0.232	1.889	0.516	1.972
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.192	-2.017	-0.663
y	-2.017	-19.777	-0.566
z	-0.663	-0.566	-20.889

Traceless
	x	y	z
x	4.141	-2.017	-0.663
y	-2.017	-1.236	-0.566
z	-0.663	-0.566	-2.905

Polar
3z²-r²	-5.809
x²-y²	3.585
xy	-2.017
xz	-0.663
yz	-0.566

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

	x	y	z
x	4.756	-0.165	-0.086
y	-0.165	4.196	-0.006
z	-0.086	-0.006	3.728

<r²> (average value of r²) Å²

<r²>	50.445
(<r²>)^1/2	7.102

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

using model chemistry: M06-2X/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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