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 mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-154.340581
Energy at 298.15K
HF Energy	-154.340581
Nuclear repulsion energy	74.776522

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3879	3692	19.36
2	A'	3191	3037	7.98
3	A'	3024	2879	63.90
4	A'	1528	1455	0.23
5	A'	1487	1415	5.98
6	A'	1428	1359	5.30
7	A'	1228	1169	49.44
8	A'	1070	1019	104.01
9	A'	1008	959	39.01
10	A'	630	599	25.52
11	A'	388	369	36.50
12	A"	3303	3144	8.82
13	A"	3066	2918	48.33
14	A"	1293	1230	0.19
15	A"	1174	1118	0.87
16	A"	815	775	0.05
17	A"	250	238	144.35
18	A"	131i	124i	1.18

Unscaled Zero Point Vibrational Energy (zpe) 14314.8 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 13624.9 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 mPW1PW91/6-31+G**

A	B	C
1.26900	0.32791	0.29052

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.111	-0.368	0.000
C2	0.000	0.535	0.000
C3	1.258	-0.253	0.000
H4	-1.923	0.149	0.000
H5	-0.039	1.179	0.889
H6	-0.039	1.179	-0.889
H7	1.672	-0.626	-0.929
H8	1.672	-0.626	0.929

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4322	2.3722	0.9625	2.0819	2.0819	2.9457	2.9457
C2	1.4322		1.4844	1.9615	1.0984	1.0984	2.2375	2.2375
C3	2.3722	1.4844		3.2064	2.1268	2.1268	1.0835	1.0835
H4	0.9625	1.9615	3.2064		2.3240	2.3240	3.7932	3.7932
H5	2.0819	1.0984	2.1268	2.3240		1.7777	3.0807	2.4873
H6	2.0819	1.0984	2.1268	2.3240	1.7777		2.4873	3.0807
H7	2.9457	2.2375	1.0835	3.7932	3.0807	2.4873		1.8587
H8	2.9457	2.2375	1.0835	3.7932	2.4873	3.0807	1.8587

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	108.836	O1	C2	H5	110.012
O1	C2	H6	110.012	C2	O1	H4	108.391
C2	C3	H7	120.425	C2	C3	H8	120.425
C3	C2	H5	109.964	C3	C2	H6	109.964
H5	C2	H6	108.045	H7	C3	H8	118.120

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.504
2	C	-0.277
3	C	-0.196
4	H	0.348
5	H	0.147
6	H	0.147
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
	-0.129	1.696	0.000	1.701
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.990	-3.197	0.000
y	-3.197	-20.540	0.000
z	0.000	0.000	-19.056

Traceless
	x	y	z
x	2.808	-3.197	0.000
y	-3.197	-2.517	0.000
z	0.000	0.000	-0.291

Polar
3z²-r²	-0.583
x²-y²	3.550
xy	-3.197
xz	0.000
yz	0.000

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

	x	y	z
x	4.952	-0.259	0.000
y	-0.259	4.022	0.000
z	0.000	0.000	3.865

<r²> (average value of r²) Å²

<r²>	50.530
(<r²>)^1/2	7.108

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-154.342057
Energy at 298.15K	-154.346648
HF Energy	-154.342057
Nuclear repulsion energy	75.125378

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3910	3721	33.66
2	A	3320	3160	3.75
3	A	3202	3048	4.88
4	A	2997	2852	56.35
5	A	2940	2799	63.30
6	A	1503	1430	8.04
7	A	1473	1402	6.89
8	A	1421	1352	0.94
9	A	1269	1208	59.43
10	A	1230	1171	13.08
11	A	1142	1087	61.11
12	A	1073	1021	22.98
13	A	968	922	11.89
14	A	878	836	15.29
15	A	463	440	45.77
16	A	411	391	39.52
17	A	264	252	110.68
18	A	114	109	28.44

Unscaled Zero Point Vibrational Energy (zpe) 14288.7 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 13600.0 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 mPW1PW91/6-31+G**

A	B	C
1.34725	0.33609	0.28463

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.106	-0.377	-0.049
C2	-0.011	0.519	0.031
C3	1.250	-0.253	-0.016
H4	-1.922	0.114	0.082
H5	-0.063	1.104	0.969
H6	-0.037	1.251	-0.793
H7	2.192	0.251	-0.191
H8	1.242	-1.305	0.237

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4176	2.3591	0.9608	2.0780	2.0849	3.3602	2.5408
C2	1.4176		1.4788	1.9544	1.1064	1.1023	2.2301	2.2226
C3	2.3591	1.4788		3.1940	2.1297	2.1261	1.0827	1.0825
H4	0.9608	1.9544	3.1940		2.2855	2.3690	4.1251	3.4705
H5	2.0780	1.1064	2.1297	2.2855		1.7675	2.6757	2.8362
H6	2.0849	1.1023	2.1261	2.3690	1.7675		2.5160	3.0383
H7	3.3602	2.2301	1.0827	4.1251	2.6757	2.5160		1.8730
H8	2.5408	2.2226	1.0825	3.4705	2.8362	3.0383	1.8730

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	109.062	O1	C2	H5	110.230
O1	C2	H6	111.046	C2	O1	H4	109.009
C2	C3	H7	120.268	C2	C3	H8	119.593
C3	C2	H5	110.109	C3	C2	H6	110.062
H5	C2	H6	106.310	H7	C3	H8	119.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.522
2	C	-0.246
3	C	-0.228
4	H	0.351
5	H	0.152
6	H	0.153
7	H	0.159
8	H	0.180

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

	x	y	z	Total
	-0.253	1.894	0.427	1.958
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.168	-2.026	-0.614
y	-2.026	-19.520	-0.444
z	-0.614	-0.444	-20.799

Traceless
	x	y	z
x	3.991	-2.026	-0.614
y	-2.026	-1.037	-0.444
z	-0.614	-0.444	-2.954

Polar
3z²-r²	-5.909
x²-y²	3.352
xy	-2.026
xz	-0.614
yz	-0.444

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

	x	y	z
x	4.777	-0.188	-0.079
y	-0.188	4.204	0.011
z	-0.079	0.011	3.701

<r²> (average value of r²) Å²

<r²>	50.357
(<r²>)^1/2	7.096

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

using model chemistry: mPW1PW91/6-31+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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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