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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-154.287028
Energy at 298.15K
HF Energy	-154.287028
Nuclear repulsion energy	74.119821

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 B97D3/6-31+G**

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'	3715	3651	5.27
2	A'	3112	3058	11.68
3	A'	2932	2882	75.62
4	A'	1491	1466	0.25
5	A'	1450	1425	3.55
6	A'	1385	1361	7.45
7	A'	1197	1176	42.23
8	A'	1023	1005	43.69
9	A'	913	898	97.85
10	A'	620	609	21.92
11	A'	378	371	30.27
12	A"	3219	3164	14.31
13	A"	2971	2920	58.09
14	A"	1251	1229	0.02
15	A"	1141	1122	0.55
16	A"	800	786	0.09
17	A"	222	218	127.85
18	A"	146i	144i	4.06

Unscaled Zero Point Vibrational Energy (zpe) 13835.5 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 13597.5 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 B97D3/6-31+G**

A	B	C
1.24232	0.32289	0.28560

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.118	-0.394	0.000
C2	0.000	0.543	0.000
C3	1.268	-0.234	0.000
H4	-1.936	0.130	0.000
H5	-0.055	1.187	0.895
H6	-0.055	1.187	-0.895
H7	1.691	-0.601	-0.934
H8	1.691	-0.601	0.934

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4584	2.3918	0.9714	2.1049	2.1049	2.9673	2.9673
C2	1.4584		1.4873	1.9798	1.1046	1.1046	2.2449	2.2449
C3	2.3918	1.4873		3.2252	2.1384	2.1384	1.0891	1.0891
H4	0.9714	1.9798	3.2252		2.3364	2.3364	3.8159	3.8159
H5	2.1049	1.1046	2.1384	2.3364		1.7909	3.0973	2.4992
H6	2.1049	1.1046	2.1384	2.3364	1.7909		2.4992	3.0973
H7	2.9673	2.2449	1.0891	3.8159	3.0973	2.4992		1.8689
H8	2.9673	2.2449	1.0891	3.8159	2.4992	3.0973	1.8689

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	108.720		O1	C2	H5	110.694
O1	C2	H6	110.694		C2	O1	H4	109.006
C2	C3	H7	120.230		C2	C3	H8	120.230
C3	C2	H5	109.494		C3	C2	H6	109.494
H5	C2	H6	107.727		H7	C3	H8	118.165

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.492
2	C	-0.193
3	C	-0.251
4	H	0.335
5	H	0.135
6	H	0.135
7	H	0.165
8	H	0.165

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

	x	y	z	Total
	-0.043	1.680	0.000	1.681
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -17.124 -3.119 0.000 y -3.119 -20.752 0.000 z 0.000 0.000 -19.250

Traceless   x y z x 2.877 -3.119 0.000 y -3.119 -2.565 0.000 z 0.000 0.000 -0.312

Polar 3z2-r2 -0.623 x2-y2 3.628 xy -3.119 xz 0.000 yz 0.000

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

	x	y	z
x	5.428	-0.286	0.000
y	-0.286	4.244	0.000
z	0.000	0.000	4.059

<r²> (average value of r²) Ų

<r2>	51.261
(<r2>)1/2	7.160

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-154.288257
Energy at 298.15K	-154.292810
HF Energy	-154.288257
Nuclear repulsion energy	74.482802

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 B97D3/6-31+G**

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	3756	3691	15.69
2	A	3234	3178	8.09
3	A	3121	3067	6.98
4	A	2907	2857	69.85
5	A	2830	2781	74.64
6	A	1459	1434	6.35
7	A	1433	1409	6.48
8	A	1382	1359	2.39
9	A	1243	1221	47.05
10	A	1186	1166	9.15
11	A	1076	1057	34.43
12	A	1051	1033	51.85
13	A	931	915	22.49
14	A	832	818	18.66
15	A	466	458	41.78
16	A	397	391	30.65
17	A	258	254	109.72
18	A	129	126	19.79

Unscaled Zero Point Vibrational Energy (zpe) 13845.3 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 13607.2 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 B97D3/6-31+G**

A	B	C
1.32525	0.32906	0.28022

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.121	-0.378	-0.072
C2	-0.004	0.521	0.041
C3	1.258	-0.255	-0.014
H4	-1.928	0.114	0.144
H5	-0.070	1.084	1.000
H6	-0.023	1.281	-0.766
H7	2.192	0.234	-0.287
H8	1.271	-1.289	0.326

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4386	2.3833	0.9689	2.0962	2.1067	3.3754	2.5905
C2	1.4386		1.4831	1.9691	1.1143	1.1085	2.2384	2.2324
C3	2.3833	1.4831		3.2111	2.1415	2.1372	1.0882	1.0882
H4	0.9689	1.9691	3.2111		2.2644	2.4121	4.1433	3.4972
H5	2.0962	1.1143	2.1415	2.2644		1.7782	2.7375	2.8079
H6	2.1067	1.1085	2.1372	2.4121	1.7782		2.4962	3.0775
H7	3.3754	2.2384	1.0882	4.1433	2.7375	2.4962		1.8816
H8	2.5905	2.2324	1.0882	3.4972	2.8079	3.0775	1.8816

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	109.468		O1	C2	H5	109.953
O1	C2	H6	111.044		C2	O1	H4	108.762
C2	C3	H7	120.381		C2	C3	H8	119.487
C3	C2	H5	110.162		C3	C2	H6	110.056
H5	C2	H6	106.115		H7	C3	H8	119.596

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.501
2	C	-0.180
3	C	-0.261
4	H	0.337
5	H	0.138
6	H	0.141
7	H	0.153
8	H	0.174

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

	x	y	z	Total
	-0.176	1.840	0.582	1.938
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.542 -2.012 -1.045 y -2.012 -19.759 -0.542 z -1.045 -0.542 -20.784

Traceless   x y z x 3.729 -2.012 -1.045 y -2.012 -1.096 -0.542 z -1.045 -0.542 -2.633

Polar 3z2-r2 -5.267 x2-y2 3.217 xy -2.012 xz -1.045 yz -0.542

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

	x	y	z
x	5.275	-0.256	-0.122
y	-0.256	4.448	0.012
z	-0.122	0.012	3.893

<r²> (average value of r²) Ų

<r2>	51.138
(<r2>)1/2	7.151