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 mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-154.337003
Energy at 298.15K
HF Energy	-154.337003
Nuclear repulsion energy	74.923546

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3876	3700	15.15
2	A'	3181	3037	8.23
3	A'	2997	2861	61.70
4	A'	1523	1454	0.66
5	A'	1483	1416	5.96
6	A'	1440	1375	7.07
7	A'	1244	1188	49.11
8	A'	1074	1026	99.34
9	A'	1019	973	18.67
10	A'	600	573	14.09
11	A'	378	361	28.07
12	A"	3292	3143	9.40
13	A"	3032	2894	56.23
14	A"	1287	1229	0.35
15	A"	1174	1121	0.95
16	A"	806	769	0.15
17	A"	249	238	113.03
18	A"	152i	145i	0.95

Unscaled Zero Point Vibrational Energy (zpe) 14251.4 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 13605.8 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 mPW1PW91/6-31G(2df,p)

A	B	C
1.27839	0.32850	0.29129

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.114	-0.357	0.000
C2	0.000	0.529	0.000
C3	1.255	-0.264	0.000
H4	-1.907	0.182	0.000
H5	-0.025	1.181	0.886
H6	-0.025	1.181	-0.886
H7	1.669	-0.640	-0.928
H8	1.669	-0.640	0.928

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4235	2.3713	0.9590	2.0822	2.0822	2.9468	2.9468
C2	1.4235		1.4851	1.9382	1.1001	1.1001	2.2386	2.2386
C3	2.3713	1.4851		3.1937	2.1246	2.1246	1.0828	1.0828
H4	0.9590	1.9382	3.1937		2.3070	2.3070	3.7843	3.7843
H5	2.0822	1.1001	2.1246	2.3070		1.7716	3.0780	2.4874
H6	2.0822	1.1001	2.1246	2.3070	1.7716		2.4874	3.0780
H7	2.9468	2.2386	1.0828	3.7843	3.0780	2.4874		1.8554
H8	2.9468	2.2386	1.0828	3.7843	2.4874	3.0780	1.8554

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	109.210	O1	C2	H5	110.539
O1	C2	H6	110.539	C2	O1	H4	107.269
C2	C3	H7	120.524	C2	C3	H8	120.524
C3	C2	H5	109.639	C3	C2	H6	109.639
H5	C2	H6	107.251	H7	C3	H8	117.907

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.453
2	C	-0.086
3	C	-0.302
4	H	0.301
5	H	0.117
6	H	0.117
7	H	0.153
8	H	0.153

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

	x	y	z	Total
	-0.176	1.384	0.000	1.395
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.419	-2.671	0.000
y	-2.671	-19.560	0.000
z	0.000	0.000	-18.421

Traceless
	x	y	z
x	2.572	-2.671	0.000
y	-2.671	-2.140	0.000
z	0.000	0.000	-0.432

Polar
3z²-r²	-0.863
x²-y²	3.141
xy	-2.671
xz	0.000
yz	0.000

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

	x	y	z
x	4.418	-0.473	0.000
y	-0.473	3.432	0.000
z	0.000	0.000	3.611

<r²> (average value of r²) Å²

<r²>	49.967
(<r²>)^1/2	7.069

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-154.338993
Energy at 298.15K	-154.343613
HF Energy	-154.338993
Nuclear repulsion energy	75.294469

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3905	3728	25.68
2	A	3312	3162	4.37
3	A	3194	3049	4.68
4	A	2963	2829	62.45
5	A	2910	2779	64.20
6	A	1503	1435	8.27
7	A	1472	1405	5.59
8	A	1424	1359	0.79
9	A	1281	1223	65.91
10	A	1229	1173	5.18
11	A	1152	1100	50.86
12	A	1071	1022	20.52
13	A	971	927	9.45
14	A	877	837	14.46
15	A	447	427	21.64
16	A	400	382	35.51
17	A	274	261	83.39
18	A	136	130	24.06

Unscaled Zero Point Vibrational Energy (zpe) 14258.7 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 13612.8 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 mPW1PW91/6-31G(2df,p)

A	B	C
1.35291	0.33770	0.28583

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.103	-0.378	-0.047
C2	-0.015	0.515	0.030
C3	1.248	-0.252	-0.021
H4	-1.907	0.126	0.080
H5	-0.059	1.109	0.965
H6	-0.038	1.254	-0.791
H7	2.190	0.258	-0.168
H8	1.243	-1.302	0.238

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4097	2.3544	0.9575	2.0792	2.0861	3.3565	2.5375
C2	1.4097		1.4785	1.9323	1.1083	1.1044	2.2292	2.2200
C3	2.3544	1.4785		3.1791	2.1285	2.1244	1.0817	1.0817
H4	0.9575	1.9323	3.1791		2.2724	2.3503	4.1071	3.4624
H5	2.0792	1.1083	2.1285	2.2724		1.7616	2.6583	2.8347
H6	2.0861	1.1044	2.1244	2.3503	1.7616		2.5189	3.0384
H7	3.3565	2.2292	1.0817	4.1071	2.6583	2.5189		1.8698
H8	2.5375	2.2200	1.0817	3.4624	2.8347	3.0384	1.8698

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	109.190	O1	C2	H5	110.755
O1	C2	H6	111.576	C2	O1	H4	107.896
C2	C3	H7	120.297	C2	C3	H8	119.452
C3	C2	H5	109.914	C3	C2	H6	109.824
H5	C2	H6	105.532	H7	C3	H8	119.610

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.450
2	C	-0.084
3	C	-0.314
4	H	0.305
5	H	0.120
6	H	0.120
7	H	0.144
8	H	0.159

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

	x	y	z	Total
	-0.321	1.524	0.368	1.600
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.705	-1.718	-0.457
y	-1.718	-18.753	-0.342
z	-0.457	-0.342	-19.865

Traceless
	x	y	z
x	3.604	-1.718	-0.457
y	-1.718	-0.968	-0.342
z	-0.457	-0.342	-2.636

Polar
3z²-r²	-5.272
x²-y²	3.048
xy	-1.718
xz	-0.457
yz	-0.342

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

	x	y	z
x	4.563	-0.194	-0.128
y	-0.194	3.924	-0.092
z	-0.128	-0.092	2.995

<r²> (average value of r²) Å²

<r²>	49.741
(<r²>)^1/2	7.053

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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