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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-154.398522
Energy at 298.15K
HF Energy	-154.398522
Nuclear repulsion energy	74.596098

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3754	3628	1.61
2	A'	3141	3035	12.99
3	A'	2976	2876	75.45
4	A'	1535	1483	0.37
5	A'	1489	1439	5.44
6	A'	1445	1397	3.55
7	A'	1246	1204	65.41
8	A'	1044	1009	60.45
9	A'	976	943	62.46
10	A'	626	605	20.27
11	A'	374	362	34.77
12	A"	3244	3135	19.43
13	A"	3004	2902	70.43
14	A"	1296	1252	0.27
15	A"	1174	1135	1.00
16	A"	816	789	0.31
17	A"	260	251	141.34
18	A"	151i	146i	1.71

Unscaled Zero Point Vibrational Energy (zpe) 14124.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 13648.4 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 B3LYP/6-311G*

A	B	C
1.25875	0.32682	0.28903

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.113	-0.377	0.000
C2	0.000	0.538	0.000
C3	1.263	-0.244	0.000
H4	-1.922	0.149	0.000
H5	-0.042	1.184	0.888
H6	-0.042	1.184	-0.888
H7	1.667	-0.633	-0.927
H8	1.667	-0.633	0.927

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4406	2.3799	0.9652	2.0910	2.0910	2.9414	2.9414
C2	1.4406		1.4852	1.9613	1.0994	1.0994	2.2377	2.2377
C3	2.3799	1.4852		3.2097	2.1286	2.1286	1.0835	1.0835
H4	0.9652	1.9613	3.2097		2.3228	2.3228	3.7884	3.7884
H5	2.0910	1.0994	2.1286	2.3228		1.7766	3.0850	2.4944
H6	2.0910	1.0994	2.1286	2.3228	1.7766		2.4944	3.0850
H7	2.9414	2.2377	1.0835	3.7884	3.0850	2.4944		1.8545
H8	2.9414	2.2377	1.0835	3.7884	2.4944	3.0850	1.8545

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	108.853		O1	C2	H5	110.095
O1	C2	H6	110.095		C2	O1	H4	107.576
C2	C3	H7	120.371		C2	C3	H8	120.371
C3	C2	H5	109.993		C3	C2	H6	109.993
H5	C2	H6	107.805		H7	C3	H8	117.692

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.563
2	C	-0.201
3	C	-0.403
4	H	0.374
5	H	0.183
6	H	0.183
7	H	0.213
8	H	0.213

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

	x	y	z	Total
	-0.230	1.595	0.000	1.612
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.822 -2.910 0.000 y -2.910 -20.338 0.000 z 0.000 0.000 -18.918

Traceless   x y z x 2.807 -2.910 0.000 y -2.910 -2.468 0.000 z 0.000 0.000 -0.338

Polar 3z2-r2 -0.677 x2-y2 3.516 xy -2.910 xz 0.000 yz 0.000

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

	x	y	z
x	4.661	-0.478	0.000
y	-0.478	3.510	0.000
z	0.000	0.000	3.550

<r²> (average value of r²) Ų

<r2>	50.565
(<r2>)1/2	7.111

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-154.400171
Energy at 298.15K	-154.404842
HF Energy	-154.400171
Nuclear repulsion energy	74.943975

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3792	3664	7.61
2	A	3263	3153	11.26
3	A	3153	3046	7.96
4	A	2942	2843	76.42
5	A	2873	2776	81.06
6	A	1512	1461	5.60
7	A	1475	1425	5.40
8	A	1432	1384	0.45
9	A	1286	1243	72.22
10	A	1229	1188	10.12
11	A	1113	1075	34.11
12	A	1074	1037	43.35
13	A	964	931	11.99
14	A	865	836	17.92
15	A	459	443	29.84
16	A	404	390	43.07
17	A	295	285	114.48
18	A	148	143	21.32

Unscaled Zero Point Vibrational Energy (zpe) 14138.6 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 13662.1 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 B3LYP/6-311G*

A	B	C
1.33966	0.33401	0.28348

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.110	-0.379	-0.058
C2	-0.008	0.522	0.035
C3	1.250	-0.255	-0.017
H4	-1.917	0.119	0.107
H5	-0.064	1.099	0.979
H6	-0.030	1.265	-0.780
H7	2.192	0.240	-0.222
H8	1.247	-1.296	0.277

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4258	2.3635	0.9630	2.0857	2.0945	3.3627	2.5508
C2	1.4258		1.4795	1.9526	1.1077	1.1029	2.2325	2.2218
C3	2.3635	1.4795		3.1920	2.1333	2.1283	1.0827	1.0820
H4	0.9630	1.9526	3.1920		2.2703	2.3790	4.1239	3.4703
H5	2.0857	1.1077	2.1333	2.2703		1.7670	2.6958	2.8184
H6	2.0945	1.1029	2.1283	2.3790	1.7670		2.5098	3.0502
H7	3.3627	2.2325	1.0827	4.1239	2.6958	2.5098		1.8705
H8	2.5508	2.2218	1.0820	3.4703	2.8184	3.0502	1.8705

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	108.874		O1	C2	H5	110.197
O1	C2	H6	111.206		C2	O1	H4	108.088
C2	C3	H7	120.440		C2	C3	H8	119.516
C3	C2	H5	110.263		C3	C2	H6	110.154
H5	C2	H6	106.130		H7	C3	H8	119.561

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.568
2	C	-0.181
3	C	-0.433
4	H	0.380
5	H	0.186
6	H	0.190
7	H	0.205
8	H	0.222

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

	x	y	z	Total
	-0.337	1.781	0.503	1.881
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.024 -1.867 -0.707 y -1.867 -19.479 -0.495 z -0.707 -0.495 -20.444

Traceless   x y z x 3.937 -1.867 -0.707 y -1.867 -1.244 -0.495 z -0.707 -0.495 -2.693

Polar 3z2-r2 -5.386 x2-y2 3.454 xy -1.867 xz -0.707 yz -0.495

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

	x	y	z
x	4.689	-0.268	-0.170
y	-0.268	3.968	-0.091
z	-0.170	-0.091	3.021

<r²> (average value of r²) Ų

<r2>	50.425
(<r2>)1/2	7.101