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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-153.422909
Energy at 298.15K
HF Energy	-153.422909
Nuclear repulsion energy	73.895065

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 M06-2X/3-21G*

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'	3540	3353	0.90
2	A'	3227	3057	5.38
3	A'	3073	2911	39.95
4	A'	1600	1516	1.78
5	A'	1520	1439	2.02
6	A'	1473	1396	4.10
7	A'	1264	1197	50.95
8	A'	1029	975	38.09
9	A'	991	938	44.27
10	A'	620	587	22.99
11	A'	358	339	35.17
12	A"	3337	3161	7.95
13	A"	3104	2940	48.93
14	A"	1332	1262	0.00
15	A"	1192	1129	1.11
16	A"	856	811	0.02
17	A"	400	379	155.73
18	A"	108i	103i	0.48

Unscaled Zero Point Vibrational Energy (zpe) 14403.2 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 13642.7 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 M06-2X/3-21G*

A	B	C
1.20275	0.32578	0.28522

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.110	-0.404	0.000
C2	0.000	0.560	0.000
C3	1.272	-0.227	0.000
H4	-1.958	0.115	0.000
H5	-0.037	1.204	0.888
H6	-0.037	1.204	-0.888
H7	1.641	-0.642	-0.929
H8	1.641	-0.642	0.929

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4703	2.3884	0.9940	2.1276	2.1276	2.9134	2.9134
C2	1.4703		1.4955	2.0074	1.0978	1.0978	2.2363	2.2363
C3	2.3884	1.4955		3.2473	2.1328	2.1328	1.0823	1.0823
H4	0.9940	2.0074	3.2473		2.3797	2.3797	3.7928	3.7928
H5	2.1276	1.0978	2.1328	2.3797		1.7766	3.0863	2.4951
H6	2.1276	1.0978	2.1328	2.3797	1.7766		2.4951	3.0863
H7	2.9134	2.2363	1.0823	3.7928	3.0863	2.4951		1.8574
H8	2.9134	2.2363	1.0823	3.7928	2.4951	3.0863	1.8574

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	107.274		O1	C2	H5	111.054
O1	C2	H6	111.054		C2	O1	H4	107.515
C2	C3	H7	119.476		C2	C3	H8	119.476
C3	C2	H5	109.708		C3	C2	H6	109.708
H5	C2	H6	108.039		H7	C3	H8	118.206

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.568
2	C	-0.220
3	C	-0.334
4	H	0.342
5	H	0.188
6	H	0.188
7	H	0.202
8	H	0.202

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

	x	y	z	Total
	-0.215	1.689	0.000	1.703
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.322 -2.956 0.000 y -2.956 -19.997 0.000 z 0.000 0.000 -18.672

Traceless   x y z x 3.013 -2.956 0.000 y -2.956 -2.501 0.000 z 0.000 0.000 -0.512

Polar 3z2-r2 -1.025 x2-y2 3.676 xy -2.956 xz 0.000 yz 0.000

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

	x	y	z
x	3.968	-0.506	0.000
y	-0.506	2.822	0.000
z	0.000	0.000	3.010

<r²> (average value of r²) Ų

<r2>	50.769
(<r2>)1/2	7.125

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-153.424163
Energy at 298.15K	-153.429048
HF Energy	-153.424163
Nuclear repulsion energy	74.234277

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 M06-2X/3-21G*

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	3575	3386	1.83
2	A	3330	3154	3.16
3	A	3203	3034	2.75
4	A	2990	2832	47.25
5	A	2957	2801	46.28
6	A	1570	1487	3.26
7	A	1482	1404	5.87
8	A	1461	1384	0.82
9	A	1279	1211	57.05
10	A	1236	1170	3.08
11	A	1115	1056	13.74
12	A	1057	1001	44.92
13	A	984	932	4.26
14	A	884	837	13.75
15	A	445	422	65.25
16	A	418	396	37.59
17	A	362	343	103.87
18	A	236	223	25.64

Unscaled Zero Point Vibrational Energy (zpe) 14291.4 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 13536.8 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 M06-2X/3-21G*

A	B	C
1.27765	0.33398	0.27968

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.114	-0.385	-0.037
C2	0.003	0.547	0.031
C3	1.249	-0.272	-0.029
H4	-1.958	0.131	0.025
H5	-0.024	1.136	0.966
H6	-0.011	1.272	-0.799
H7	2.213	0.203	-0.149
H8	1.181	-1.317	0.237

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4561	2.3656	0.9908	2.1224	2.1316	3.3807	2.4917
C2	1.4561		1.4922	2.0041	1.1053	1.1021	2.2443	2.2146
C3	2.3656	1.4922		3.2322	2.1423	2.1364	1.0815	1.0808
H4	0.9908	2.0041	3.2322		2.3735	2.4021	4.1751	3.4627
H5	2.1224	1.1053	2.1423	2.3735		1.7704	2.6681	2.8278
H6	2.1316	1.1021	2.1364	2.4021	1.7704		2.5521	3.0327
H7	3.3807	2.2443	1.0815	4.1751	2.6681	2.5521		1.8777
H8	2.4917	2.2146	1.0808	3.4627	2.8278	3.0327	1.8777

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	106.709		O1	C2	H5	111.172
O1	C2	H6	112.128		C2	O1	H4	108.479
C2	C3	H7	120.554		C2	C3	H8	117.908
C3	C2	H5	110.247		C3	C2	H6	109.969
H5	C2	H6	106.652		H7	C3	H8	120.542

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.581
2	C	-0.203
3	C	-0.354
4	H	0.348
5	H	0.191
6	H	0.192
7	H	0.188
8	H	0.218

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

	x	y	z	Total
	-0.272	1.896	0.343	1.946
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -15.497 -2.015 -0.190 y -2.015 -19.044 -0.411 z -0.190 -0.411 -20.257

Traceless   x y z x 4.154 -2.015 -0.190 y -2.015 -1.167 -0.411 z -0.190 -0.411 -2.987

Polar 3z2-r2 -5.974 x2-y2 3.548 xy -2.015 xz -0.190 yz -0.411

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

	x	y	z
x	4.139	-0.158	-0.124
y	-0.158	3.378	-0.120
z	-0.124	-0.120	2.213

<r²> (average value of r²) Ų

<r2>	50.616
(<r2>)1/2	7.115