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 B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-154.318755
Energy at 298.15K
HF Energy	-154.318755
Nuclear repulsion energy	74.771965

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3841	3693	12.49
2	A'	3163	3041	8.71
3	A'	2976	2861	63.11
4	A'	1514	1456	0.68
5	A'	1474	1417	5.39
6	A'	1431	1376	7.40
7	A'	1237	1189	47.68
8	A'	1060	1019	88.35
9	A'	1007	968	29.14
10	A'	597	574	14.05
11	A'	377	362	27.49
12	A"	3273	3147	10.12
13	A"	3009	2893	57.84
14	A"	1278	1228	0.30
15	A"	1166	1121	0.89
16	A"	802	771	0.14
17	A"	245	236	111.57
18	A"	157i	151i	1.25

Unscaled Zero Point Vibrational Energy (zpe) 14145.7 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 13599.7 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 B3PW91/6-31G(2df,p)

A	B	C
1.27497	0.32699	0.29002

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.117	-0.360	0.000
C2	0.000	0.530	0.000
C3	1.258	-0.262	0.000
H4	-1.911	0.181	0.000
H5	-0.027	1.183	0.887
H6	-0.027	1.183	-0.887
H7	1.675	-0.635	-0.929
H8	1.675	-0.635	0.929

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4279	2.3767	0.9613	2.0869	2.0869	2.9546	2.9546
C2	1.4279		1.4863	1.9422	1.1019	1.1019	2.2415	2.2415
C3	2.3767	1.4863		3.1996	2.1272	2.1272	1.0844	1.0844
H4	0.9613	1.9422	3.1996		2.3103	2.3103	3.7927	3.7927
H5	2.0869	1.1019	2.1272	2.3103		1.7742	3.0820	2.4905
H6	2.0869	1.1019	2.1272	2.3103	1.7742		2.4905	3.0820
H7	2.9546	2.2415	1.0844	3.7927	3.0820	2.4905		1.8577
H8	2.9546	2.2415	1.0844	3.7927	2.4905	3.0820	1.8577

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	109.267	O1	C2	H5	110.501
O1	C2	H6	110.501	C2	O1	H4	107.136
C2	C3	H7	120.572	C2	C3	H8	120.572
C3	C2	H5	109.656	C3	C2	H6	109.656
H5	C2	H6	107.235	H7	C3	H8	117.871

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.445
2	C	-0.086
3	C	-0.295
4	H	0.299
5	H	0.114
6	H	0.114
7	H	0.150
8	H	0.150

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

	x	y	z	Total
	-0.169	1.380	0.000	1.391
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.423	-2.667	0.000
y	-2.667	-19.591	0.000
z	0.000	0.000	-18.441

Traceless
	x	y	z
x	2.593	-2.667	0.000
y	-2.667	-2.159	0.000
z	0.000	0.000	-0.434

Polar
3z²-r²	-0.868
x²-y²	3.168
xy	-2.667
xz	0.000
yz	0.000

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

	x	y	z
x	4.480	-0.481	0.000
y	-0.481	3.457	0.000
z	0.000	0.000	3.637

<r²> (average value of r²) Å²

<r²>	50.140
(<r²>)^1/2	7.081

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-154.320739
Energy at 298.15K	-154.325328
HF Energy	-154.320739
Nuclear repulsion energy	75.159259

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3873	3723	23.06
2	A	3294	3167	4.76
3	A	3177	3054	4.94
4	A	2938	2824	64.34
5	A	2885	2774	66.19
6	A	1493	1435	8.36
7	A	1461	1405	5.33
8	A	1415	1361	0.85
9	A	1273	1224	64.00
10	A	1219	1172	4.42
11	A	1139	1095	51.39
12	A	1063	1022	20.71
13	A	963	925	9.76
14	A	870	837	15.14
15	A	444	427	21.44
16	A	398	382	36.23
17	A	270	260	81.32
18	A	127	123	24.54

Unscaled Zero Point Vibrational Energy (zpe) 14150.6 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 13604.3 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 B3PW91/6-31G(2df,p)

A	B	C
1.34970	0.33632	0.28473

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.106	-0.379	-0.047
C2	-0.014	0.515	0.029
C3	1.250	-0.252	-0.020
H4	-1.910	0.129	0.082
H5	-0.059	1.112	0.965
H6	-0.036	1.256	-0.793
H7	2.193	0.258	-0.170
H8	1.246	-1.305	0.236

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4131	2.3595	0.9596	2.0835	2.0908	3.3626	2.5438
C2	1.4131		1.4796	1.9358	1.1104	1.1064	2.2314	2.2234
C3	2.3595	1.4796		3.1847	2.1314	2.1269	1.0832	1.0831
H4	0.9596	1.9358	3.1847		2.2744	2.3554	4.1134	3.4702
H5	2.0835	1.1104	2.1314	2.2744		1.7636	2.6627	2.8414
H6	2.0908	1.1064	2.1269	2.3554	1.7636		2.5202	3.0424
H7	3.3626	2.2314	1.0832	4.1134	2.6627	2.5202		1.8720
H8	2.5438	2.2234	1.0831	3.4702	2.8414	3.0424	1.8720

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	109.286	O1	C2	H5	110.739
O1	C2	H6	111.585	C2	O1	H4	107.812
C2	C3	H7	120.286	C2	C3	H8	119.558
C3	C2	H5	109.936	C3	C2	H6	109.825
H5	C2	H6	105.413	H7	C3	H8	119.581

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.442
2	C	-0.084
3	C	-0.309
4	H	0.303
5	H	0.117
6	H	0.117
7	H	0.141
8	H	0.156

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

	x	y	z	Total
	-0.326	1.519	0.366	1.597
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.736	-1.726	-0.474
y	-1.726	-18.767	-0.337
z	-0.474	-0.337	-19.881

Traceless
	x	y	z
x	3.587	-1.726	-0.474
y	-1.726	-0.959	-0.337
z	-0.474	-0.337	-2.629

Polar
3z²-r²	-5.257
x²-y²	3.031
xy	-1.726
xz	-0.474
yz	-0.337

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

	x	y	z
x	4.621	-0.205	-0.134
y	-0.205	3.964	-0.092
z	-0.134	-0.092	3.013

<r²> (average value of r²) Å²

<r²>	49.896
(<r²>)^1/2	7.064

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

using model chemistry: B3PW91/6-31G(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: B3PW91/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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