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)

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Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-154.237316
Energy at 298.15K
HF Energy	-154.237316
Nuclear repulsion energy	74.284841

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3645	6.50
2	A'	3084	3046	9.01
3	A'	2907	2871	60.35
4	A'	1465	1448	0.10
5	A'	1425	1408	4.06
6	A'	1376	1359	6.07
7	A'	1194	1180	36.48
8	A'	1022	1010	40.75
9	A'	931	920	82.89
10	A'	618	611	17.48
11	A'	372	368	25.41
12	A"	3189	3150	9.13
13	A"	2938	2903	46.63
14	A"	1233	1218	0.11
15	A"	1125	1112	0.40
16	A"	787	777	0.06
17	A"	225	222	104.41
18	A"	190i	187i	3.45

Unscaled Zero Point Vibrational Energy (zpe) 13696.1 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 13530.4 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 PBEPBE/Def2TZVPP

A	B	C
1.25663	0.32349	0.28676

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.116	-0.367	0.000
C2	0.000	0.537	0.000
C3	1.261	-0.257	0.000
H4	-1.932	0.155	0.000
H5	-0.022	1.189	0.892
H6	-0.022	1.189	-0.892
H7	1.671	-0.638	-0.935
H8	1.671	-0.638	0.935

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4364	2.3795	0.9686	2.1015	2.1015	2.9521	2.9521
C2	1.4364		1.4900	1.9698	1.1058	1.1058	2.2462	2.2462
C3	2.3795	1.4900		3.2195	2.1296	2.1296	1.0894	1.0894
H4	0.9686	1.9698	3.2195		2.3486	2.3486	3.8059	3.8059
H5	2.1015	1.1058	2.1296	2.3486		1.7849	3.0893	2.4914
H6	2.1015	1.1058	2.1296	2.3486	1.7849		2.4914	3.0893
H7	2.9521	2.2462	1.0894	3.8059	3.0893	2.4914		1.8695
H8	2.9521	2.2462	1.0894	3.8059	2.4914	3.0893	1.8695

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	108.790	O1	C2	H5	110.841
O1	C2	H6	110.841	C2	O1	H4	108.408
C2	C3	H7	120.315	C2	C3	H8	120.315
C3	C2	H5	109.362	C3	C2	H6	109.362
H5	C2	H6	107.619	H7	C3	H8	118.193

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.307
2	C	-0.017
3	C	-0.203
4	H	0.181
5	H	0.071
6	H	0.071
7	H	0.101
8	H	0.101

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

	x	y	z	Total
	-0.139	1.440	0.000	1.447
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.156	-2.747	0.000
y	-2.747	-20.548	0.000
z	0.000	0.000	-19.150

Traceless
	x	y	z
x	2.693	-2.747	0.000
y	-2.747	-2.395	0.000
z	0.000	0.000	-0.298

Polar
3z²-r²	-0.596
x²-y²	3.393
xy	-2.747
xz	0.000
yz	0.000

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

	x	y	z
x	5.637	-0.365	0.000
y	-0.365	4.329	0.000
z	0.000	0.000	4.207

<r²> (average value of r²) Å²

<r²>	51.074
(<r²>)^1/2	7.147

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-154.239422
Energy at 298.15K	-154.244002
HF Energy	-154.239422
Nuclear repulsion energy	74.713624

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3729	3684	18.47
2	A	3207	3168	4.43
3	A	3095	3058	4.45
4	A	2866	2831	56.64
5	A	2796	2762	57.37
6	A	1429	1412	9.47
7	A	1408	1391	2.52
8	A	1366	1349	1.15
9	A	1234	1219	48.15
10	A	1166	1152	3.11
11	A	1079	1066	59.89
12	A	1044	1032	21.08
13	A	923	912	17.59
14	A	829	818	15.96
15	A	468	463	43.11
16	A	403	398	19.99
17	A	263	260	77.38
18	A	139	137	25.95

Unscaled Zero Point Vibrational Energy (zpe) 13720.8 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 13554.8 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 PBEPBE/Def2TZVPP

A	B	C
1.33896	0.33146	0.28187

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.119	-0.377	-0.059
C2	-0.004	0.518	0.035
C3	1.255	-0.256	-0.019
H4	-1.929	0.130	0.108
H5	-0.056	1.096	0.986
H6	-0.022	1.270	-0.780
H7	2.201	0.243	-0.220
H8	1.252	-1.302	0.280

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4323	2.3772	0.9699	2.0951	2.1067	3.3812	2.5671
C2	1.4323		1.4791	1.9645	1.1140	1.1094	2.2372	2.2251
C3	2.3772	1.4791		3.2095	2.1343	2.1302	1.0884	1.0882
H4	0.9699	1.9645	3.2095		2.2829	2.3930	4.1444	3.4923
H5	2.0951	1.1140	2.1343	2.2829		1.7753	2.6973	2.8210
H6	2.1067	1.1094	2.1302	2.3930	1.7753		2.5119	3.0598
H7	3.3812	2.2372	1.0884	4.1444	2.6973	2.5119		1.8812
H8	2.5671	2.2251	1.0882	3.4923	2.8210	3.0598	1.8812

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	109.463	O1	C2	H5	110.107
O1	C2	H6	111.322	C2	O1	H4	108.180
C2	C3	H7	120.473	C2	C3	H8	119.374
C3	C2	H5	109.991	C3	C2	H6	109.942
H5	C2	H6	105.967	H7	C3	H8	119.605

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.310
2	C	0.010
3	C	-0.233
4	H	0.184
5	H	0.073
6	H	0.076
7	H	0.094
8	H	0.106

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

	x	y	z	Total
	-0.306	1.607	0.509	1.713
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.601	-1.715	-0.867
y	-1.715	-19.578	-0.435
z	-0.867	-0.435	-20.643

Traceless
	x	y	z
x	3.510	-1.715	-0.867
y	-1.715	-0.956	-0.435
z	-0.867	-0.435	-2.554

Polar
3z²-r²	-5.107
x²-y²	2.977
xy	-1.715
xz	-0.867
yz	-0.435

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

	x	y	z
x	5.589	-0.317	-0.160
y	-0.317	4.680	-0.013
z	-0.160	-0.013	3.930

<r²> (average value of r²) Å²

<r²>	50.835
(<r²>)^1/2	7.130

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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