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/aug-cc-pVTZ

	hartrees
Energy at 0K	-154.262336
Energy at 298.15K
HF Energy	-154.262336
Nuclear repulsion energy	74.900306

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3852	3705	20.41
2	A'	3162	3041	7.63
3	A'	3002	2887	56.05
4	A'	1515	1457	0.22
5	A'	1472	1415	6.02
6	A'	1422	1368	6.29
7	A'	1228	1181	39.89
8	A'	1062	1021	86.75
9	A'	999	960	46.99
10	A'	620	597	16.81
11	A'	384	369	29.71
12	A"	3269	3144	7.87
13	A"	3037	2921	38.96
14	A"	1284	1235	0.41
15	A"	1166	1121	0.38
16	A"	806	775	0.04
17	A"	227	218	112.09
18	A"	168i	162i	1.08

Unscaled Zero Point Vibrational Energy (zpe) 14167.6 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 13626.4 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/aug-cc-pVTZ

A	B	C
1.27990	0.32816	0.29115

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.112	-0.371	0.000
C2	0.000	0.531	0.000
C3	1.256	-0.250	0.000
H4	-1.918	0.149	0.000
H5	-0.042	1.175	0.887
H6	-0.042	1.175	-0.887
H7	1.680	-0.609	-0.928
H8	1.680	-0.609	0.928

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4315	2.3704	0.9599	2.0784	2.0784	2.9510	2.9510
C2	1.4315		1.4791	1.9560	1.0965	1.0965	2.2322	2.2322
C3	2.3704	1.4791		3.1992	2.1214	2.1214	1.0813	1.0813
H4	0.9599	1.9560	3.1992		2.3152	2.3152	3.7924	3.7924
H5	2.0784	1.0965	2.1214	2.3152		1.7738	3.0722	2.4793
H6	2.0784	1.0965	2.1214	2.3152	1.7738		2.4793	3.0722
H7	2.9510	2.2322	1.0813	3.7924	3.0722	2.4793		1.8556
H8	2.9510	2.2322	1.0813	3.7924	2.4793	3.0722	1.8556

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	109.047	O1	C2	H5	109.892
O1	C2	H6	109.892	C2	O1	H4	108.133
C2	C3	H7	120.544	C2	C3	H8	120.544
C3	C2	H5	110.018	C3	C2	H6	110.018
H5	C2	H6	107.963	H7	C3	H8	118.183

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.429
2	C	0.084
3	C	-0.795
4	H	0.122
5	H	0.181
6	H	0.181
7	H	0.329
8	H	0.329

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

	x	y	z	Total
	-0.123	1.506	0.000	1.511
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.188	-2.881	0.000
y	-2.881	-20.476	0.000
z	0.000	0.000	-19.033

Traceless
	x	y	z
x	2.566	-2.881	0.000
y	-2.881	-2.365	0.000
z	0.000	0.000	-0.201

Polar
3z²-r²	-0.402
x²-y²	3.287
xy	-2.881
xz	0.000
yz	0.000

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

	x	y	z
x	5.648	-0.186	0.000
y	-0.186	4.661	0.000
z	0.000	0.000	4.435

<r²> (average value of r²) Å²

<r²>	50.465
(<r²>)^1/2	7.104

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-154.264323
Energy at 298.15K	-154.268867
HF Energy	-154.264323
Nuclear repulsion energy	75.300882

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3882	3734	36.24
2	A	3289	3164	3.15
3	A	3176	3055	4.13
4	A	2956	2844	49.64
5	A	2915	2804	54.79
6	A	1486	1429	10.00
7	A	1460	1404	4.48
8	A	1414	1360	0.80
9	A	1266	1218	58.97
10	A	1224	1177	3.72
11	A	1137	1093	65.28
12	A	1063	1023	14.74
13	A	957	920	8.55
14	A	880	846	17.89
15	A	451	434	35.12
16	A	417	401	31.55
17	A	271	261	85.02
18	A	80	77	23.73

Unscaled Zero Point Vibrational Energy (zpe) 14161.8 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 13620.9 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 HSEh1PBE/aug-cc-pVTZ

A	B	C
1.36026	0.33749	0.28537

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.105	-0.376	-0.057
C2	-0.008	0.518	0.034
C3	1.245	-0.252	-0.015
H4	-1.910	0.119	0.104
H5	-0.067	1.092	0.976
H6	-0.033	1.255	-0.781
H7	2.182	0.245	-0.223
H8	1.242	-1.295	0.266

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4186	2.3536	0.9585	2.0735	2.0817	3.3486	2.5414
C2	1.4186		1.4719	1.9445	1.1039	1.0995	2.2214	2.2151
C3	2.3536	1.4719		3.1787	2.1240	2.1199	1.0803	1.0803
H4	0.9585	1.9445	3.1787		2.2587	2.3652	4.1061	3.4585
H5	2.0735	1.1039	2.1240	2.2587		1.7652	2.6855	2.8138
H6	2.0817	1.0995	2.1199	2.3652	1.7652		2.4978	3.0380
H7	3.3486	2.2214	1.0803	4.1061	2.6855	2.4978		1.8689
H8	2.5414	2.2151	1.0803	3.4585	2.8138	3.0380	1.8689

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	109.014	O1	C2	H5	109.947
O1	C2	H6	110.890	C2	O1	H4	108.210
C2	C3	H7	120.229	C2	C3	H8	119.645
C3	C2	H5	110.276	C3	C2	H6	110.219
H5	C2	H6	106.478	H7	C3	H8	119.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.422
2	C	0.049
3	C	-0.853
4	H	0.117
5	H	0.227
6	H	0.215
7	H	0.299
8	H	0.369

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

	x	y	z	Total
	-0.276	1.675	0.264	1.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.457	-1.843	-0.380
y	-1.843	-19.448	-0.292
z	-0.380	-0.292	-20.706

Traceless
	x	y	z
x	3.620	-1.843	-0.380
y	-1.843	-0.866	-0.292
z	-0.380	-0.292	-2.753

Polar
3z²-r²	-5.507
x²-y²	2.991
xy	-1.843
xz	-0.380
yz	-0.292

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

	x	y	z
x	5.541	-0.201	-0.055
y	-0.201	4.871	0.027
z	-0.055	0.027	4.342

<r²> (average value of r²) Å²

<r²>	50.223
(<r²>)^1/2	7.087

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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