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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-154.234357
Energy at 298.15K
HF Energy	-154.234357
Nuclear repulsion energy	74.203446

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 B1B95/6-31G

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'	3671	3501	3.00
2	A'	3198	3050	9.39
3	A'	3035	2894	56.54
4	A'	1567	1494	0.72
5	A'	1508	1438	2.78
6	A'	1449	1382	5.01
7	A'	1244	1187	40.22
8	A'	1067	1018	39.59
9	A'	944	900	83.64
10	A'	651	621	26.41
11	A'	378	360	33.85
12	A"	3315	3161	16.14
13	A"	3079	2936	59.77
14	A"	1304	1244	0.03
15	A"	1178	1123	0.94
16	A"	835	796	0.02
17	A"	258	246	176.69
18	A"	116i	111i	2.00

Unscaled Zero Point Vibrational Energy (zpe) 14281.1 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 13619.9 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 B1B95/6-31G

A	B	C
1.23829	0.32479	0.28635

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.110	-0.409	0.000
C2	0.000	0.548	0.000
C3	1.268	-0.215	0.000
H4	-1.957	0.074	0.000
H5	-0.062	1.190	0.887
H6	-0.062	1.190	-0.887
H7	1.679	-0.591	-0.928
H8	1.679	-0.591	0.928

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4659	2.3856	0.9755	2.1076	2.1076	2.9450	2.9450
C2	1.4659		1.4794	2.0140	1.0968	1.0968	2.2310	2.2310
C3	2.3856	1.4794		3.2379	2.1280	2.1280	1.0825	1.0825
H4	0.9755	2.0140	3.2379		2.3715	2.3715	3.8114	3.8114
H5	2.1076	1.0968	2.1280	2.3715		1.7749	3.0819	2.4908
H6	2.1076	1.0968	2.1280	2.3715	1.7749		2.4908	3.0819
H7	2.9450	2.2310	1.0825	3.8114	3.0819	2.4908		1.8558
H8	2.9450	2.2310	1.0825	3.8114	2.4908	3.0819	1.8558

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	108.187		O1	C2	H5	109.816
O1	C2	H6	109.816		C2	O1	H4	109.532
C2	C3	H7	120.321		C2	C3	H8	120.321
C3	C2	H5	110.502		C3	C2	H6	110.502
H5	C2	H6	108.018		H7	C3	H8	118.001

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.618
2	C	-0.116
3	C	-0.252
4	H	0.362
5	H	0.152
6	H	0.152
7	H	0.160
8	H	0.160

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

	x	y	z	Total
	-0.130	1.879	0.000	1.883
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -15.965 -3.004 0.000 y -3.004 -20.201 0.000 z 0.000 0.000 -18.640

Traceless   x y z x 3.456 -3.004 0.000 y -3.004 -2.898 0.000 z 0.000 0.000 -0.557

Polar 3z2-r2 -1.115 x2-y2 4.236 xy -3.004 xz 0.000 yz 0.000

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

	x	y	z
x	4.287	-0.484	0.000
y	-0.484	3.039	0.000
z	0.000	0.000	3.198

<r²> (average value of r²) Ų

<r2>	50.637
(<r2>)1/2	7.116

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-154.235701
Energy at 298.15K	-154.240235
HF Energy	-154.235701
Nuclear repulsion energy	74.633103

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 B1B95/6-31G

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	3716	3544	5.58
2	A	3337	3182	6.65
3	A	3211	3062	6.13
4	A	2996	2857	66.03
5	A	2937	2801	65.26
6	A	1541	1470	4.84
7	A	1482	1414	6.03
8	A	1447	1380	0.86
9	A	1269	1210	48.85
10	A	1221	1165	2.13
11	A	1112	1061	46.06
12	A	1085	1035	26.74
13	A	976	931	11.88
14	A	878	838	24.83
15	A	455	434	58.20
16	A	411	392	36.11
17	A	276	263	142.88
18	A	79	75	27.34

Unscaled Zero Point Vibrational Energy (zpe) 14214.8 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 13556.7 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 B1B95/6-31G

A	B	C
1.31437	0.33433	0.28155

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

Geometric Data calculated at B1B95/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.119	-0.372	-0.056
C2	0.006	0.530	0.034
C3	1.249	-0.264	-0.014
H4	-1.959	0.095	0.095
H5	-0.040	1.113	0.974
H6	-0.002	1.268	-0.783
H7	2.197	0.212	-0.229
H8	1.222	-1.308	0.266

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4446	2.3714	0.9723	2.1047	2.1132	3.3715	2.5424
C2	1.4446		1.4759	2.0138	1.1069	1.1015	2.2292	2.2159
C3	2.3714	1.4759		3.2303	2.1293	2.1225	1.0820	1.0810
H4	0.9723	2.0138	3.2303		2.3439	2.4453	4.1702	3.4811
H5	2.1047	1.1069	2.1293	2.3439		1.7642	2.6946	2.8204
H6	2.1132	1.1015	2.1225	2.4453	1.7642		2.5013	3.0390
H7	3.3715	2.2292	1.0820	4.1702	2.6946	2.5013		1.8721
H8	2.5424	2.2159	1.0810	3.4811	2.8204	3.0390	1.8721

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	108.578		O1	C2	H5	110.456
O1	C2	H6	111.486		C2	O1	H4	111.361
C2	C3	H7	120.493		C2	C3	H8	119.335
C3	C2	H5	110.244		C3	C2	H6	110.030
H5	C2	H6	106.039		H7	C3	H8	119.883

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.630
2	C	-0.095
3	C	-0.281
4	H	0.369
5	H	0.156
6	H	0.157
7	H	0.146
8	H	0.178

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

	x	y	z	Total
	-0.246	2.042	0.380	2.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -15.411 -2.156 -0.512 y -2.156 -19.103 -0.379 z -0.512 -0.379 -20.175

Traceless   x y z x 4.228 -2.156 -0.512 y -2.156 -1.310 -0.379 z -0.512 -0.379 -2.917

Polar 3z2-r2 -5.835 x2-y2 3.692 xy -2.156 xz -0.512 yz -0.379

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

	x	y	z
x	4.354	-0.175	-0.167
y	-0.175	3.645	-0.092
z	-0.167	-0.092	2.426

<r²> (average value of r²) Ų

<r2>	50.358
(<r2>)1/2	7.096