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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-153.515359
Energy at 298.15K	-153.520066
HF Energy	-153.515359
Nuclear repulsion energy	75.399126

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/Def2TZVPP

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'	4170	3780	47.93
2	A'	3272	2966	11.27
3	A'	3145	2851	72.71
4	A'	1648	1494	0.61
5	A'	1601	1451	8.07
6	A'	1550	1405	6.78
7	A'	1325	1201	87.37
8	A'	1155	1046	128.50
9	A'	1059	960	2.87
10	A'	642	582	12.71
11	A'	401	364	34.38
12	A"	3376	3060	17.75
13	A"	3171	2875	64.30
14	A"	1403	1272	1.25
15	A"	1270	1151	1.54
16	A"	861	780	0.62
17	A"	277	251	135.56
18	A"	72	65	0.03

Unscaled Zero Point Vibrational Energy (zpe) 15198.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 13775.7 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 HF/Def2TZVPP

A	B	C
1.29107	0.33152	0.29372

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.106	-0.342	0.000
C2	0.000	0.533	0.000
C3	1.258	-0.268	0.000
H4	-1.905	0.153	0.000
H5	-0.031	1.172	0.878
H6	-0.031	1.172	-0.878
H7	1.632	-0.676	-0.919
H8	1.632	-0.676	0.919

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4103	2.3657	0.9392	2.0537	2.0537	2.9077	2.9077
C2	1.4103		1.4916	1.9423	1.0859	1.0859	2.2297	2.2297
C3	2.3657	1.4916		3.1908	2.1222	2.1222	1.0732	1.0732
H4	0.9392	1.9423	3.1908		2.3067	2.3067	3.7471	3.7471
H5	2.0537	1.0859	2.1222	2.3067		1.7554	3.0674	2.4863
H6	2.0537	1.0859	2.1222	2.3067	1.7554		2.4863	3.0674
H7	2.9077	2.2297	1.0732	3.7471	3.0674	2.4863		1.8385
H8	2.9077	2.2297	1.0732	3.7471	2.4863	3.0674	1.8385

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	109.187		O1	C2	H5	110.041
O1	C2	H6	110.041		C2	O1	H4	109.893
C2	C3	H7	119.883		C2	C3	H8	119.883
C3	C2	H5	109.848		C3	C2	H6	109.848
H5	C2	H6	107.861		H7	C3	H8	117.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.410
2	C	0.171
3	C	-0.147
4	H	0.199
5	H	0.031
6	H	0.031
7	H	0.062
8	H	0.062

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

	x	y	z	Total
	-0.245	1.543	0.000	1.562
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -17.139 -2.907 0.000 y -2.907 -20.087 0.000 z 0.000 0.000 -18.861

Traceless   x y z x 2.335 -2.907 0.000 y -2.907 -2.087 0.000 z 0.000 0.000 -0.248

Polar 3z2-r2 -0.495 x2-y2 2.948 xy -2.907 xz 0.000 yz 0.000

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

	x	y	z
x	4.524	-0.272	0.000
y	-0.272	3.823	0.000
z	0.000	0.000	3.783

<r²> (average value of r²) Ų

<r2>	49.916
(<r2>)1/2	7.065

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-153.516360
Energy at 298.15K	-153.521156
HF Energy	-153.516360
Nuclear repulsion energy	75.611363

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/Def2TZVPP

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	4184	3793	56.89
2	A	3391	3074	10.69
3	A	3281	2974	8.88
4	A	3130	2837	70.39
5	A	3081	2793	78.87
6	A	1634	1481	3.08
7	A	1595	1446	11.16
8	A	1543	1399	1.77
9	A	1376	1247	63.05
10	A	1346	1220	37.27
11	A	1211	1098	40.66
12	A	1142	1035	47.84
13	A	1043	945	5.67
14	A	940	852	15.34
15	A	482	437	18.42
16	A	421	381	39.90
17	A	283	256	115.06
18	A	163	148	16.46

Unscaled Zero Point Vibrational Energy (zpe) 15122.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 13707.4 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/Def2TZVPP

A	B	C
1.36998	0.33768	0.28676

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.100	-0.376	-0.056
C2	-0.019	0.518	0.038
C3	1.253	-0.249	-0.028
H4	-1.905	0.084	0.091
H5	-0.087	1.074	0.973
H6	-0.065	1.246	-0.767
H7	2.180	0.261	-0.200
H8	1.269	-1.271	0.292

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4058	2.3572	0.9378	2.0463	2.0515	3.3450	2.5567
C2	1.4058		1.4867	1.9358	1.0905	1.0870	2.2268	2.2185
C3	2.3572	1.4867		3.1777	2.1329	2.1261	1.0719	1.0710
H4	0.9378	1.9358	3.1777		2.2502	2.3394	4.0992	3.4566
H5	2.0463	1.0905	2.1329	2.2502		1.7494	2.6793	2.7929
H6	2.0515	1.0870	2.1261	2.3394	1.7494		2.5167	3.0395
H7	3.3450	2.2268	1.0719	4.0992	2.6793	2.5167		1.8492
H8	2.5567	2.2185	1.0710	3.4566	2.7929	3.0395	1.8492

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	109.133		O1	C2	H5	109.468
O1	C2	H6	110.111		C2	O1	H4	109.767
C2	C3	H7	120.119		C2	C3	H8	119.422
C3	C2	H5	110.769		C3	C2	H6	110.431
H5	C2	H6	106.907		H7	C3	H8	119.290

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.410
2	C	0.176
3	C	-0.167
4	H	0.198
5	H	0.033
6	H	0.034
7	H	0.058
8	H	0.078

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

	x	y	z	Total
	-0.239	1.729	0.418	1.795
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.097 -1.829 -0.298 y -1.829 -19.472 -0.477 z -0.298 -0.477 -20.319

Traceless   x y z x 3.799 -1.829 -0.298 y -1.829 -1.264 -0.477 z -0.298 -0.477 -2.535

Polar 3z2-r2 -5.069 x2-y2 3.375 xy -1.829 xz -0.298 yz -0.477

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

	x	y	z
x	4.575	-0.115	-0.064
y	-0.115	4.046	-0.038
z	-0.064	-0.038	3.478

<r²> (average value of r²) Ų

<r2>	49.914
(<r2>)1/2	7.065