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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-154.198492
Energy at 298.15K
HF Energy	-154.198492
Nuclear repulsion energy	74.280491

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/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'	3627	3590	0.49
2	A'	3079	3047	13.44
3	A'	2895	2865	77.77
4	A'	1483	1467	0.29
5	A'	1442	1427	5.19
6	A'	1398	1383	2.63
7	A'	1214	1201	53.61
8	A'	1029	1018	44.63
9	A'	946	936	75.98
10	A'	614	608	20.89
11	A'	363	359	32.10
12	A"	3182	3149	18.02
13	A"	2923	2893	69.50
14	A"	1249	1236	0.08
15	A"	1136	1124	0.68
16	A"	794	785	0.16
17	A"	242	240	130.77
18	A"	185i	183i	4.51

Unscaled Zero Point Vibrational Energy (zpe) 13715.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 13573.1 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 PBEPBE/6-311G*

A	B	C
1.24486	0.32514	0.28747

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.116	-0.383	0.000
C2	0.000	0.538	0.000
C3	1.264	-0.241	0.000
H4	-1.925	0.161	0.000
H5	-0.039	1.192	0.895
H6	-0.039	1.192	-0.895
H7	1.674	-0.631	-0.934
H8	1.674	-0.631	0.934

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4475	2.3851	0.9748	2.1076	2.1076	2.9526	2.9526
C2	1.4475		1.4853	1.9614	1.1092	1.1092	2.2451	2.2451
C3	2.3851	1.4853		3.2146	2.1340	2.1340	1.0916	1.0916
H4	0.9748	1.9614	3.2146		2.3277	2.3277	3.8012	3.8012
H5	2.1076	1.1092	2.1340	2.3277		1.7908	3.0989	2.5017
H6	2.1076	1.1092	2.1340	2.3277	1.7908		2.5017	3.0989
H7	2.9526	2.2451	1.0916	3.8012	3.0989	2.5017		1.8677
H8	2.9526	2.2451	1.0916	3.8012	2.5017	3.0989	1.8677

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	108.821		O1	C2	H5	110.347
O1	C2	H6	110.347		C2	O1	H4	106.497
C2	C3	H7	120.437		C2	C3	H8	120.437
C3	C2	H5	109.831		C3	C2	H6	109.831
H5	C2	H6	107.655		H7	C3	H8	117.618

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.530
2	C	-0.252
3	C	-0.400
4	H	0.367
5	H	0.191
6	H	0.191
7	H	0.217
8	H	0.217

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

	x	y	z	Total
	-0.249	1.528	0.000	1.548
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.819 -2.885 0.000 y -2.885 -20.381 0.000 z 0.000 0.000 -18.965

Traceless   x y z x 2.854 -2.885 0.000 y -2.885 -2.489 0.000 z 0.000 0.000 -0.365

Polar 3z2-r2 -0.730 x2-y2 3.562 xy -2.885 xz 0.000 yz 0.000

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

	x	y	z
x	4.950	-0.522	0.000
y	-0.522	3.658	0.000
z	0.000	0.000	3.666

<r²> (average value of r²) Ų

<r2>	50.839
(<r2>)1/2	7.130

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-154.200437
Energy at 298.15K	-154.205081
HF Energy	-154.200437
Nuclear repulsion energy	74.655576

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/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	3671	3632	3.41
2	A	3201	3168	10.59
3	A	3091	3059	7.57
4	A	2861	2832	77.68
5	A	2781	2752	79.31
6	A	1455	1440	6.79
7	A	1425	1411	3.22
8	A	1380	1366	1.19
9	A	1252	1239	64.71
10	A	1183	1171	6.03
11	A	1085	1074	44.53
12	A	1056	1045	33.03
13	A	936	926	18.37
14	A	829	821	14.74
15	A	458	453	36.84
16	A	396	392	34.54
17	A	290	287	102.78
18	A	163	162	24.00

Unscaled Zero Point Vibrational Energy (zpe) 13757.0 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 13613.9 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/6-311G*

A	B	C
1.32801	0.33180	0.28232

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.114	-0.380	-0.060
C2	-0.007	0.521	0.034
C3	1.251	-0.256	-0.017
H4	-1.920	0.133	0.115
H5	-0.058	1.103	0.987
H6	-0.022	1.274	-0.784
H7	2.200	0.241	-0.224
H8	1.246	-1.305	0.281

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4301	2.3687	0.9710	2.1000	2.1103	3.3751	2.5573
C2	1.4301		1.4796	1.9536	1.1174	1.1125	2.2393	2.2279
C3	2.3687	1.4796		3.1976	2.1374	2.1330	1.0906	1.0901
H4	0.9710	1.9536	3.1976		2.2736	2.3908	4.1349	3.4808
H5	2.1000	1.1174	2.1374	2.2736		1.7794	2.7031	2.8279
H6	2.1103	1.1125	2.1330	2.3908	1.7794		2.5128	3.0644
H7	3.3751	2.2393	1.0906	4.1349	2.7031	2.5128		1.8850
H8	2.5573	2.2279	1.0901	3.4808	2.8279	3.0644	1.8850

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	108.974		O1	C2	H5	110.442
O1	C2	H6	111.581		C2	O1	H4	107.353
C2	C3	H7	120.459		C2	C3	H8	119.443
C3	C2	H5	109.996		C3	C2	H6	109.939
H5	C2	H6	105.878		H7	C3	H8	119.628

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.533
2	C	-0.231
3	C	-0.432
4	H	0.374
5	H	0.194
6	H	0.198
7	H	0.208
8	H	0.223

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

	x	y	z	Total
	-0.378	1.717	0.597	1.857
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.087 -1.791 -0.933 y -1.791 -19.511 -0.540 z -0.933 -0.540 -20.468

Traceless   x y z x 3.903 -1.791 -0.933 y -1.791 -1.234 -0.540 z -0.933 -0.540 -2.669

Polar 3z2-r2 -5.338 x2-y2 3.424 xy -1.791 xz -0.933 yz -0.540

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

	x	y	z
x	5.020	-0.343	-0.226
y	-0.343	4.145	-0.099
z	-0.226	-0.099	3.146

<r²> (average value of r²) Ų

<r2>	50.690
(<r2>)1/2	7.120