CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C1	²A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-152.327762
Energy at 298.15K	-152.332244
HF Energy	-152.327762
Nuclear repulsion energy	73.134089

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3313	38.43
2	A'	3435	3019	0.04
3	A'	3274	2877	12.91
4	A'	1690	1485	0.94
5	A'	1628	1431	1.49
6	A'	1582	1391	6.17
7	A'	1364	1198	19.48
8	A'	1142	1004	14.39
9	A'	1087	955	0.27
10	A'	544	478	6.94
11	A'	357	314	16.47
12	A"	3608	3171	0.22
13	A"	3376	2967	13.42
14	A"	1365	1200	1.75
15	A"	1207	1060	0.87
16	A"	854	751	0.02
17	A"	315	277	72.17
18	A"	114	100	0.12

Unscaled Zero Point Vibrational Energy (zpe) 15355.4 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 13495.8 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 mPW1PW91/STO-3G

A	B	C
1.20533	0.31569	0.27807

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.138	-0.393	0.000
C2	0.000	0.546	0.000
C3	1.291	-0.245	0.000
H4	-1.925	0.259	0.000
H5	-0.030	1.206	0.895
H6	-0.030	1.206	-0.895
H7	1.671	-0.664	-0.936
H8	1.671	-0.664	0.936

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4748	2.4327	1.0226	2.1409	2.1409	2.9727	2.9727
C2	1.4748		1.5137	1.9462	1.1128	1.1128	2.2651	2.2651
C3	2.4327	1.5137		3.2551	2.1569	2.1569	1.0934	1.0934
H4	1.0226	1.9462	3.2551		2.2994	2.2994	3.8288	3.8288
H5	2.1409	1.1128	2.1569	2.2994		1.7907	3.1214	2.5282
H6	2.1409	1.1128	2.1569	2.2994	1.7907		2.5282	3.1214
H7	2.9727	2.2651	1.0934	3.8288	3.1214	2.5282		1.8713
H8	2.9727	2.2651	1.0934	3.8288	2.5282	3.1214	1.8713

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	108.976	O1	C2	H5	110.885
O1	C2	H6	110.885	C2	O1	H4	100.836
C2	C3	H7	119.780	C2	C3	H8	119.780
C3	C2	H5	109.464	C3	C2	H6	109.464
H5	C2	H6	107.138	H7	C3	H8	117.692

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.246
2	C	-0.075
3	C	-0.130
4	H	0.167
5	H	0.069
6	H	0.069
7	H	0.073
8	H	0.073

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

	x	y	z	Total
	-0.160	1.266	0.000	1.276
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.058	-2.174	0.000
y	-2.174	-17.871	0.000
z	0.000	0.000	-17.238

Traceless
	x	y	z
x	1.497	-2.174	0.000
y	-2.174	-1.223	0.000
z	0.000	0.000	-0.274

Polar
3z²-r²	-0.547
x²-y²	1.813
xy	-2.174
xz	0.000
yz	0.000

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

	x	y	z
x	2.542	-0.349	0.000
y	-0.349	1.616	0.000
z	0.000	0.000	1.653

<r²> (average value of r²) Å²

<r²>	50.885
(<r²>)^1/2	7.133

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-152.327456
Energy at 298.15K	-152.331894
HF Energy	-152.327456
Nuclear repulsion energy	73.321076

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3325	34.99
2	A	3613	3175	0.04
3	A	3437	3021	0.04
4	A	3325	2922	15.87
5	A	3222	2832	13.43
6	A	1686	1482	2.68
7	A	1636	1438	2.21
8	A	1569	1379	4.22
9	A	1414	1243	24.81
10	A	1287	1131	2.47
11	A	1211	1064	3.37
12	A	1144	1005	8.79
13	A	1043	917	1.76
14	A	919	808	1.81
15	A	435	382	6.44
16	A	355	312	8.46
17	A	343	301	80.21
18	A	118	103	1.77

Unscaled Zero Point Vibrational Energy (zpe) 15269.8 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 13420.7 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/STO-3G

A	B	C
1.27495	0.32087	0.27201

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.136	-0.403	-0.055
C2	-0.014	0.529	0.047
C3	1.276	-0.261	-0.046
H4	-1.931	0.230	0.047
H5	-0.047	1.094	1.013
H6	-0.034	1.300	-0.758
H7	2.216	0.262	-0.238
H8	1.315	-1.270	0.371

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4628	2.4162	1.0213	2.1374	2.1466	3.4224	2.6343
C2	1.4628		1.5150	1.9406	1.1191	1.1148	2.2636	2.2600
C3	2.4162	1.5150		3.2454	2.1690	2.1583	1.0928	1.0928
H4	1.0213	1.9406	3.2454		2.2867	2.3218	4.1569	3.5902
H5	2.1374	1.1191	2.1690	2.2867		1.7833	2.7159	2.8027
H6	2.1466	1.1148	2.1583	2.3218	1.7833		2.5319	3.1142
H7	3.4224	2.2636	1.0928	4.1569	2.7159	2.5319		1.8791
H8	2.6343	2.2600	1.0928	3.5902	2.8027	3.1142	1.8791

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	108.450	O1	C2	H5	111.051
O1	C2	H6	112.062	C2	O1	H4	101.248
C2	C3	H7	119.580	C2	C3	H8	119.250
C3	C2	H5	109.949	C3	C2	H6	109.370
H5	C2	H6	105.933	H7	C3	H8	118.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.248
2	C	-0.069
3	C	-0.137
4	H	0.169
5	H	0.068
6	H	0.069
7	H	0.070
8	H	0.077

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

	x	y	z	Total
	-0.141	1.429	0.342	1.476
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.500	-1.621	-0.193
y	-1.621	-17.513	-0.310
z	-0.193	-0.310	-18.001

Traceless
	x	y	z
x	2.257	-1.621	-0.193
y	-1.621	-0.763	-0.310
z	-0.193	-0.310	-1.494

Polar
3z²-r²	-2.988
x²-y²	2.013
xy	-1.621
xz	-0.193
yz	-0.310

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

	x	y	z
x	2.645	-0.119	-0.115
y	-0.119	1.934	-0.098
z	-0.115	-0.098	1.189

<r²> (average value of r²) Å²

<r²>	50.942
(<r²>)^1/2	7.137

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

using model chemistry: mPW1PW91/STO-3G

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/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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