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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-29.527275
Energy at 298.15K	-29.532065
HF Energy	-29.527275
Nuclear repulsion energy	44.008421

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 HF/CEP-121G*

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'	4128	3729	27.90
2	A'	3284	2967	15.49
3	A'	3180	2873	93.45
4	A'	1663	1502	1.40
5	A'	1610	1455	8.91
6	A'	1549	1400	8.81
7	A'	1331	1203	122.25
8	A'	1158	1046	118.50
9	A'	1055	953	4.21
10	A'	649	586	15.02
11	A'	396	358	37.26
12	A"	3393	3065	31.62
13	A"	3216	2905	88.05
14	A"	1402	1266	1.39
15	A"	1267	1145	2.45
16	A"	857	774	1.64
17	A"	300	271	160.86
18	A"	107	97	0.11

Unscaled Zero Point Vibrational Energy (zpe) 15272.3 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 13797.0 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 HF/CEP-121G*

A	B	C
1.26594	0.32774	0.28971

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.113	-0.347	0.000
C2	0.000	0.540	0.000
C3	1.270	-0.266	0.000
H4	-1.911	0.162	0.000
H5	-0.033	1.179	0.882
H6	-0.033	1.179	-0.882
H7	1.630	-0.693	-0.922
H8	1.630	-0.693	0.922

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4230	2.3836	0.9475	2.0666	2.0666	2.9135	2.9135
C2	1.4230		1.5040	1.9485	1.0892	1.0892	2.2418	2.2418
C3	2.3836	1.5040		3.2099	2.1358	2.1358	1.0779	1.0779
H4	0.9475	1.9485	3.2099		2.3107	2.3107	3.7577	3.7577
H5	2.0666	1.0892	2.1358	2.3107		1.7637	3.0855	2.5034
H6	2.0666	1.0892	2.1358	2.3107	1.7637		2.5034	3.0855
H7	2.9135	2.2418	1.0779	3.7577	3.0855	2.5034		1.8444
H8	2.9135	2.2418	1.0779	3.7577	2.5034	3.0855	1.8444

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	109.015		O1	C2	H5	109.987
O1	C2	H6	109.987		C2	O1	H4	108.904
C2	C3	H7	119.600		C2	C3	H8	119.600
C3	C2	H5	109.861		C3	C2	H6	109.861
H5	C2	H6	108.119		H7	C3	H8	117.634

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.660
2	C	0.006
3	C	-0.373
4	H	0.434
5	H	0.126
6	H	0.126
7	H	0.170
8	H	0.170

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

	x	y	z	Total
	-0.279	1.705	0.000	1.728
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -17.065 -3.200 0.000 y -3.200 -20.124 0.000 z 0.000 0.000 -18.892

Traceless   x y z x 2.443 -3.200 0.000 y -3.200 -2.146 0.000 z 0.000 0.000 -0.297

Polar 3z2-r2 -0.595 x2-y2 3.059 xy -3.200 xz 0.000 yz 0.000

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

	x	y	z
x	4.122	-0.372	0.000
y	-0.372	3.440	0.000
z	0.000	0.000	3.528

<r²> (average value of r²) Ų

<r2>	43.711
(<r2>)1/2	6.611

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-29.527888
Energy at 298.15K	-29.532717
HF Energy	-29.527888
Nuclear repulsion energy	44.098877

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 HF/CEP-121G*

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	4144	3743	34.70
2	A	3405	3076	21.63
3	A	3290	2972	13.93
4	A	3177	2870	94.25
5	A	3122	2820	103.02
6	A	1652	1492	3.95
7	A	1604	1449	12.64
8	A	1542	1393	4.20
9	A	1383	1250	101.02
10	A	1345	1215	26.40
11	A	1205	1089	35.83
12	A	1149	1038	50.33
13	A	1040	940	7.57
14	A	935	845	16.60
15	A	481	434	24.97
16	A	418	378	39.26
17	A	305	276	141.22
18	A	175	158	14.46

Unscaled Zero Point Vibrational Energy (zpe) 15185.2 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 13718.3 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 HF/CEP-121G*

A	B	C
1.34504	0.33295	0.28278

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.107	-0.380	-0.051
C2	-0.022	0.523	0.042
C3	1.260	-0.255	-0.044
H4	-1.918	0.096	0.054
H5	-0.069	1.071	0.988
H6	-0.064	1.261	-0.761
H7	2.190	0.272	-0.181
H8	1.284	-1.268	0.320

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4146	2.3699	0.9466	2.0642	2.0699	3.3634	2.5768
C2	1.4146		1.5018	1.9434	1.0945	1.0910	2.2374	2.2338
C3	2.3699	1.5018		3.1986	2.1422	2.1361	1.0779	1.0768
H4	0.9466	1.9434	3.1986		2.2889	2.3361	4.1186	3.4903
H5	2.0642	1.0945	2.1422	2.2889		1.7594	2.6662	2.7832
H6	2.0699	1.0910	2.1361	2.3361	1.7594		2.5290	3.0625
H7	3.3634	2.2374	1.0779	4.1186	2.6662	2.5290		1.8557
H8	2.5768	2.2338	1.0768	3.4903	2.7832	3.0625	1.8557

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	108.667		O1	C2	H5	110.055
O1	C2	H6	110.741		C2	O1	H4	109.175
C2	C3	H7	119.390		C2	C3	H8	119.137
C3	C2	H5	110.213		C3	C2	H6	109.938
H5	C2	H6	107.224		H7	C3	H8	118.913

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.663
2	C	0.008
3	C	-0.392
4	H	0.437
5	H	0.129
6	H	0.132
7	H	0.167
8	H	0.182

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

	x	y	z	Total
	-0.218	1.936	0.527	2.018
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -15.859 -2.023 -0.280 y -2.023 -19.545 -0.567 z -0.280 -0.567 -20.422

Traceless   x y z x 4.125 -2.023 -0.280 y -2.023 -1.405 -0.567 z -0.280 -0.567 -2.720

Polar 3z2-r2 -5.441 x2-y2 3.686 xy -2.023 xz -0.280 yz -0.567

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

	x	y	z
x	4.227	-0.120	-0.078
y	-0.120	3.749	-0.107
z	-0.078	-0.107	3.036

<r²> (average value of r²) Ų

<r2>	43.826
(<r2>)1/2	6.620