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

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-154.234449
Energy at 298.15K
HF Energy	-154.234449
Nuclear repulsion energy	74.225635

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/6-31G

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'	3692	3692	4.77
2	A'	3216	3216	6.70
3	A'	3052	3052	48.01
4	A'	1570	1570	0.73
5	A'	1515	1515	3.85
6	A'	1457	1457	5.49
7	A'	1250	1250	47.19
8	A'	1078	1078	51.54
9	A'	983	983	65.37
10	A'	619	619	19.13
11	A'	376	376	38.72
12	A"	3331	3331	13.12
13	A"	3094	3094	53.70
14	A"	1312	1312	0.11
15	A"	1188	1188	1.47
16	A"	838	838	0.00
17	A"	313	313	187.76
18	A"	169i	169i	0.06

Unscaled Zero Point Vibrational Energy (zpe) 14357.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14357.5 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/6-31G

A	B	C
1.22489	0.32686	0.28728

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

Geometric Data calculated at M06-2X/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.105	-0.404	0.000
C2	0.000	0.554	0.000
C3	1.268	-0.219	0.000
H4	-1.962	0.063	0.000
H5	-0.060	1.195	0.889
H6	-0.060	1.195	-0.889
H7	1.656	-0.618	-0.928
H8	1.656	-0.618	0.928

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4622	2.3797	0.9762	2.1061	2.1061	2.9208	2.9208
C2	1.4622		1.4851	2.0226	1.0971	1.0971	2.2315	2.2315
C3	2.3797	1.4851		3.2422	2.1337	2.1337	1.0826	1.0826
H4	0.9762	2.0226	3.2422		2.3848	2.3848	3.7972	3.7972
H5	2.1061	1.0971	2.1337	2.3848		1.7771	3.0878	2.4970
H6	2.1061	1.0971	2.1337	2.3848	1.7771		2.4970	3.0878
H7	2.9208	2.2315	1.0826	3.7972	3.0878	2.4970		1.8567
H8	2.9208	2.2315	1.0826	3.7972	2.4970	3.0878	1.8567

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	107.687		O1	C2	H5	109.942
O1	C2	H6	109.942		C2	O1	H4	110.504
C2	C3	H7	119.886		C2	C3	H8	119.886
C3	C2	H5	110.548		C3	C2	H6	110.548
H5	C2	H6	108.178		H7	C3	H8	118.087

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.638
2	C	-0.102
3	C	-0.234
4	H	0.370
5	H	0.147
6	H	0.147
7	H	0.156
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
	-0.174	1.876	0.000	1.884
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.087 -3.027 0.000 y -3.027 -20.328 0.000 z 0.000 0.000 -18.801

Traceless   x y z x 3.477 -3.027 0.000 y -3.027 -2.884 0.000 z 0.000 0.000 -0.594

Polar 3z2-r2 -1.187 x2-y2 4.241 xy -3.027 xz 0.000 yz 0.000

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

	x	y	z
x	4.160	-0.468	0.000
y	-0.468	3.030	0.000
z	0.000	0.000	3.222

<r²> (average value of r²) Ų

<r2>	50.608
(<r2>)1/2	7.114

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-154.235182
Energy at 298.15K	-154.239926
HF Energy	-154.235182
Nuclear repulsion energy	74.527332

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/6-31G

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	3732	3732	9.24
2	A	3335	3335	5.28
3	A	3211	3211	4.94
4	A	3035	3035	56.21
5	A	2970	2970	57.09
6	A	1549	1549	3.14
7	A	1490	1490	7.69
8	A	1454	1454	1.07
9	A	1270	1270	47.20
10	A	1235	1235	6.15
11	A	1125	1125	33.85
12	A	1093	1093	44.51
13	A	987	987	11.26
14	A	882	882	17.10
15	A	449	449	25.54
16	A	402	402	61.78
17	A	306	306	154.36
18	A	186	186	21.93

Unscaled Zero Point Vibrational Energy (zpe) 14354.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14354.8 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/6-31G

A	B	C
1.30344	0.33355	0.28133

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

Geometric Data calculated at M06-2X/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.118	-0.372	-0.056
C2	0.005	0.534	0.036
C3	1.252	-0.265	-0.017
H4	-1.967	0.082	0.090
H5	-0.044	1.114	0.976
H6	-0.008	1.269	-0.784
H7	2.200	0.210	-0.228
H8	1.223	-1.306	0.277

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4458	2.3724	0.9738	2.1048	2.1114	3.3734	2.5424
C2	1.4458		1.4816	2.0239	1.1064	1.1014	2.2347	2.2193
C3	2.3724	1.4816		3.2391	2.1371	2.1281	1.0819	1.0813
H4	0.9738	2.0239	3.2391		2.3563	2.4522	4.1814	3.4841
H5	2.1048	1.1064	2.1371	2.3563		1.7672	2.7026	2.8198
H6	2.1114	1.1014	2.1281	2.4522	1.7672		2.5110	3.0446
H7	3.3734	2.2347	1.0819	4.1814	2.7026	2.5110		1.8725
H8	2.5424	2.2193	1.0813	3.4841	2.8198	3.0446	1.8725

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	108.270		O1	C2	H5	110.412
O1	C2	H6	111.252		C2	O1	H4	112.060
C2	C3	H7	120.521		C2	C3	H8	119.155
C3	C2	H5	110.497		C3	C2	H6	110.081
H5	C2	H6	106.339		H7	C3	H8	119.909

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.647
2	C	-0.085
3	C	-0.257
4	H	0.375
5	H	0.150
6	H	0.151
7	H	0.142
8	H	0.171

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

	x	y	z	Total
	-0.213	2.057	0.459	2.119
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -15.432 -2.174 -0.554 y -2.174 -19.376 -0.500 z -0.554 -0.500 -20.263

Traceless   x y z x 4.388 -2.174 -0.554 y -2.174 -1.529 -0.500 z -0.554 -0.500 -2.859

Polar 3z2-r2 -5.718 x2-y2 3.945 xy -2.174 xz -0.554 yz -0.500

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

	x	y	z
x	4.277	-0.143	-0.191
y	-0.143	3.573	-0.140
z	-0.191	-0.140	2.461

<r²> (average value of r²) Ų

<r2>	50.528
(<r2>)1/2	7.108