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/6-31G**

	hartrees
Energy at 0K	-154.201060
Energy at 298.15K
HF Energy	-154.201060
Nuclear repulsion energy	74.854353

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3862	3686	10.13
2	A'	3185	3040	9.05
3	A'	2999	2862	68.02
4	A'	1534	1464	1.15
5	A'	1493	1425	5.65
6	A'	1442	1376	6.41
7	A'	1243	1186	58.55
8	A'	1079	1030	104.37
9	A'	1025	978	21.74
10	A'	615	587	17.44
11	A'	378	361	30.55
12	A"	3296	3145	11.56
13	A"	3035	2896	65.11
14	A"	1291	1232	0.16
15	A"	1178	1124	1.17
16	A"	811	774	0.14
17	A"	257	245	130.67
18	A"	156i	148i	0.92

Unscaled Zero Point Vibrational Energy (zpe) 14283.1 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 13630.3 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/6-31G**

A	B	C
1.26948	0.32899	0.29130

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.112	-0.361	0.000
C2	0.000	0.532	0.000
C3	1.256	-0.260	0.000
H4	-1.910	0.178	0.000
H5	-0.025	1.185	0.887
H6	-0.025	1.185	-0.887
H7	1.661	-0.646	-0.929
H8	1.661	-0.646	0.929

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4261	2.3704	0.9631	2.0874	2.0874	2.9385	2.9385
C2	1.4261		1.4846	1.9426	1.1016	1.1016	2.2381	2.2381
C3	2.3704	1.4846		3.1964	2.1249	2.1249	1.0845	1.0845
H4	0.9631	1.9426	3.1964		2.3135	2.3135	3.7810	3.7810
H5	2.0874	1.1016	2.1249	2.3135		1.7735	3.0810	2.4896
H6	2.0874	1.1016	2.1249	2.3135	1.7735		2.4896	3.0810
H7	2.9385	2.2381	1.0845	3.7810	3.0810	2.4896		1.8578
H8	2.9385	2.2381	1.0845	3.7810	2.4896	3.0810	1.8578

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	109.030	O1	C2	H5	110.684
O1	C2	H6	110.684	C2	O1	H4	107.200
C2	C3	H7	120.390	C2	C3	H8	120.390
C3	C2	H5	109.604	C3	C2	H6	109.604
H5	C2	H6	107.212	H7	C3	H8	117.856

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.542
2	C	-0.020
3	C	-0.251
4	H	0.315
5	H	0.111
6	H	0.111
7	H	0.138
8	H	0.138

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

	x	y	z	Total
	-0.185	1.491	0.000	1.502
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.351	-2.787	0.000
y	-2.787	-19.731	0.000
z	0.000	0.000	-18.596

Traceless
	x	y	z
x	2.812	-2.787	0.000
y	-2.787	-2.257	0.000
z	0.000	0.000	-0.555

Polar
3z²-r²	-1.110
x²-y²	3.380
xy	-2.787
xz	0.000
yz	0.000

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

	x	y	z
x	4.234	-0.533	0.000
y	-0.533	3.236	0.000
z	0.000	0.000	3.446

<r²> (average value of r²) Å²

<r²>	50.029
(<r²>)^1/2	7.073

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-154.202905
Energy at 298.15K	-154.207547
HF Energy	-154.202905
Nuclear repulsion energy	75.197289

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3892	3714	19.65
2	A	3315	3164	5.71
3	A	3198	3052	4.99
4	A	2969	2833	70.52
5	A	2910	2777	72.60
6	A	1511	1442	7.96
7	A	1480	1412	5.94
8	A	1428	1363	1.06
9	A	1281	1222	73.99
10	A	1230	1174	8.44
11	A	1154	1101	50.19
12	A	1079	1030	23.87
13	A	977	932	11.07
14	A	876	836	14.30
15	A	454	433	25.41
16	A	401	383	38.75
17	A	278	265	98.86
18	A	144	137	25.23

Unscaled Zero Point Vibrational Energy (zpe) 14287.5 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 13634.6 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/6-31G**

A	B	C
1.34667	0.33714	0.28558

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.102	-0.380	-0.058
C2	-0.013	0.521	0.035
C3	1.244	-0.253	-0.017
H4	-1.902	0.125	0.108
H5	-0.066	1.099	0.978
H6	-0.032	1.264	-0.781
H7	2.185	0.245	-0.220
H8	1.241	-1.295	0.278

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4164	2.3495	0.9612	2.0826	2.0907	3.3492	2.5370
C2	1.4164		1.4768	1.9314	1.1084	1.1040	2.2294	2.2198
C3	2.3495	1.4768		3.1711	2.1300	2.1248	1.0834	1.0831
H4	0.9612	1.9314	3.1711		2.2530	2.3630	4.1015	3.4529
H5	2.0826	1.1084	2.1300	2.2530		1.7675	2.6894	2.8165
H6	2.0907	1.1040	2.1248	2.3630	1.7675		2.5039	3.0484
H7	3.3492	2.2294	1.0834	4.1015	2.6894	2.5039		1.8735
H8	2.5370	2.2198	1.0831	3.4529	2.8165	3.0484	1.8735

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	108.581	O1	C2	H5	110.558
O1	C2	H6	111.498	C2	O1	H4	107.089
C2	C3	H7	120.323	C2	C3	H8	119.467
C3	C2	H5	110.147	C3	C2	H6	109.993
H5	C2	H6	106.054	H7	C3	H8	119.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.546
2	C	-0.008
3	C	-0.268
4	H	0.319
5	H	0.115
6	H	0.115
7	H	0.126
8	H	0.147

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

	x	y	z	Total
	-0.319	1.635	0.448	1.725
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.612	-1.813	-0.559
y	-1.813	-18.948	-0.400
z	-0.559	-0.400	-20.029

Traceless
	x	y	z
x	3.876	-1.813	-0.559
y	-1.813	-1.128	-0.400
z	-0.559	-0.400	-2.749

Polar
3z²-r²	-5.498
x²-y²	3.336
xy	-1.813
xz	-0.559
yz	-0.400

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

	x	y	z
x	4.413	-0.197	-0.173
y	-0.197	3.782	-0.125
z	-0.173	-0.125	2.723

<r²> (average value of r²) Å²

<r²>	49.865
(<r²>)^1/2	7.061

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

using model chemistry: HSEh1PBE/6-31G**

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/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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