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 HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-154.240029
Energy at 298.15K
HF Energy	-154.240029
Nuclear repulsion energy	74.904673

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 HSEh1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3715	15.62
2	A'	3160	3035	10.04
3	A'	2992	2873	66.94
4	A'	1517	1457	0.29
5	A'	1481	1422	6.61
6	A'	1434	1378	2.13
7	A'	1244	1194	55.47
8	A'	1069	1027	89.44
9	A'	1013	973	36.71
10	A'	634	608	19.94
11	A'	380	365	31.33
12	A"	3268	3139	12.05
13	A"	3026	2907	58.97
14	A"	1290	1239	0.31
15	A"	1172	1125	1.02
16	A"	811	779	0.14
17	A"	243	234	125.98
18	A"	162i	156i	1.18

Unscaled Zero Point Vibrational Energy (zpe) 14219.6 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 13656.5 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 HSEh1PBE/6-311G**

A	B	C
1.26874	0.32959	0.29177

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.110	-0.365	0.000
C2	0.000	0.533	0.000
C3	1.256	-0.254	0.000
H4	-1.907	0.169	0.000
H5	-0.030	1.181	0.888
H6	-0.030	1.181	-0.888
H7	1.658	-0.642	-0.928
H8	1.658	-0.642	0.928

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4286	2.3689	0.9598	2.0851	2.0851	2.9330	2.9330
C2	1.4286		1.4822	1.9418	1.0997	1.0997	2.2342	2.2342
C3	2.3689	1.4822		3.1915	2.1215	2.1215	1.0836	1.0836
H4	0.9598	1.9418	3.1915		2.3103	2.3103	3.7726	3.7726
H5	2.0851	1.0997	2.1215	2.3103		1.7770	3.0776	2.4844
H6	2.0851	1.0997	2.1215	2.3103	1.7770		2.4844	3.0776
H7	2.9330	2.2342	1.0836	3.7726	3.0776	2.4844		1.8568
H8	2.9330	2.2342	1.0836	3.7726	2.4844	3.0776	1.8568

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	108.931	O1	C2	H5	110.440
O1	C2	H6	110.440	C2	O1	H4	107.150
C2	C3	H7	120.303	C2	C3	H8	120.303
C3	C2	H5	109.616	C3	C2	H6	109.616
H5	C2	H6	107.783	H7	C3	H8	117.922

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.400
2	C	-0.059
3	C	-0.259
4	H	0.235
5	H	0.106
6	H	0.106
7	H	0.135
8	H	0.135

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

	x	y	z	Total
	-0.220	1.517	0.000	1.533
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.802	-2.796	0.000
y	-2.796	-20.020	0.000
z	0.000	0.000	-18.731

Traceless
	x	y	z
x	2.574	-2.796	0.000
y	-2.796	-2.254	0.000
z	0.000	0.000	-0.320

Polar
3z²-r²	-0.640
x²-y²	3.219
xy	-2.796
xz	0.000
yz	0.000

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

	x	y	z
x	4.606	-0.465	0.000
y	-0.465	3.575	0.000
z	0.000	0.000	3.614

<r²> (average value of r²) Å²

<r²>	50.137
(<r²>)^1/2	7.081

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-154.241907
Energy at 298.15K	-154.246577
HF Energy	-154.241907
Nuclear repulsion energy	75.245408

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 HSEh1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3899	3745	28.38
2	A	3288	3158	6.08
3	A	3172	3046	5.59
4	A	2962	2845	65.95
5	A	2900	2785	68.77
6	A	1496	1437	8.26
7	A	1464	1406	3.41
8	A	1415	1359	0.36
9	A	1281	1230	66.63
10	A	1226	1178	10.15
11	A	1140	1095	55.72
12	A	1078	1035	21.91
13	A	968	929	13.03
14	A	866	832	13.75
15	A	464	446	34.59
16	A	411	395	30.14
17	A	273	262	97.04
18	A	149	143	24.54

Unscaled Zero Point Vibrational Energy (zpe) 14226.0 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 13662.6 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 HSEh1PBE/6-311G**

A	B	C
1.34996	0.33702	0.28595

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.103	-0.379	-0.059
C2	-0.011	0.520	0.035
C3	1.243	-0.254	-0.018
H4	-1.900	0.126	0.110
H5	-0.062	1.094	0.980
H6	-0.030	1.262	-0.781
H7	2.184	0.242	-0.220
H8	1.236	-1.295	0.278

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4175	2.3493	0.9580	2.0809	2.0892	3.3487	2.5339
C2	1.4175		1.4742	1.9311	1.1069	1.1024	2.2269	2.2151
C3	2.3493	1.4742		3.1679	2.1243	2.1210	1.0826	1.0821
H4	0.9580	1.9311	3.1679		2.2521	2.3625	4.0985	3.4462
H5	2.0809	1.1069	2.1243	2.2521		1.7690	2.6848	2.8074
H6	2.0892	1.1024	2.1210	2.3625	1.7690		2.5011	3.0427
H7	3.3487	2.2269	1.0826	4.0985	2.6848	2.5011		1.8727
H8	2.5339	2.2151	1.0821	3.4462	2.8074	3.0427	1.8727

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	108.657	O1	C2	H5	110.438
O1	C2	H6	111.402	C2	O1	H4	107.180
C2	C3	H7	120.373	C2	C3	H8	119.327
C3	C2	H5	109.965	C3	C2	H6	109.972
H5	C2	H6	106.395	H7	C3	H8	119.795

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.400
2	C	-0.046
3	C	-0.287
4	H	0.239
5	H	0.112
6	H	0.113
7	H	0.126
8	H	0.143

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

	x	y	z	Total
	-0.320	1.695	0.487	1.792
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.005	-1.748	-0.675
y	-1.748	-19.217	-0.449
z	-0.675	-0.449	-20.214

Traceless
	x	y	z
x	3.711	-1.748	-0.675
y	-1.748	-1.107	-0.449
z	-0.675	-0.449	-2.603

Polar
3z²-r²	-5.206
x²-y²	3.212
xy	-1.748
xz	-0.675
yz	-0.449

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

	x	y	z
x	4.672	-0.256	-0.152
y	-0.256	4.010	-0.083
z	-0.152	-0.083	3.104

<r²> (average value of r²) Å²

<r²>	49.994
(<r²>)^1/2	7.071

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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