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

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-153.337503
Energy at 298.15K
HF Energy	-153.337503
Nuclear repulsion energy	73.935550

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 HSEh1PBE/3-21G*

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'	3497	3357	2.15
2	A'	3182	3054	7.53
3	A'	3009	2889	52.46
4	A'	1586	1522	1.79
5	A'	1505	1445	2.06
6	A'	1462	1404	3.01
7	A'	1261	1211	46.78
8	A'	1030	988	25.04
9	A'	958	920	64.21
10	A'	627	602	28.80
11	A'	356	342	34.70
12	A"	3293	3161	10.94
13	A"	3040	2918	61.11
14	A"	1317	1265	0.08
15	A"	1171	1124	0.52
16	A"	844	811	0.03
17	A"	254	243	149.11
18	A"	143i	137i	0.57

Unscaled Zero Point Vibrational Energy (zpe) 14125.3 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 13558.9 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 HSEh1PBE/3-21G*

A	B	C
1.20948	0.32569	0.28561

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.112	-0.407	0.000
C2	0.000	0.555	0.000
C3	1.267	-0.226	0.000
H4	-1.949	0.128	0.000
H5	-0.035	1.204	0.889
H6	-0.035	1.204	-0.889
H7	1.655	-0.625	-0.930
H8	1.655	-0.625	0.930

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4706	2.3863	0.9938	2.1322	2.1322	2.9276	2.9276
C2	1.4706		1.4887	1.9956	1.1009	1.1009	2.2353	2.2353
C3	2.3863	1.4887		3.2362	2.1282	2.1282	1.0838	1.0838
H4	0.9938	1.9956	3.2362		2.3694	2.3694	3.7981	3.7981
H5	2.1322	1.1009	2.1282	2.3694		1.7776	3.0833	2.4899
H6	2.1322	1.1009	2.1282	2.3694	1.7776		2.4899	3.0833
H7	2.9276	2.2353	1.0838	3.7981	3.0833	2.4899		1.8606
H8	2.9276	2.2353	1.0838	3.7981	2.4899	3.0833	1.8606

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	107.486		O1	C2	H5	111.215
O1	C2	H6	111.215		C2	O1	H4	106.544
C2	C3	H7	119.840		C2	C3	H8	119.840
C3	C2	H5	109.624		C3	C2	H6	109.624
H5	C2	H6	107.674		H7	C3	H8	118.264

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.552
2	C	-0.260
3	C	-0.367
4	H	0.342
5	H	0.202
6	H	0.202
7	H	0.217
8	H	0.217

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

	x	y	z	Total
	-0.216	1.645	0.000	1.659
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.208 -2.938 0.000 y -2.938 -19.921 0.000 z 0.000 0.000 -18.551

Traceless   x y z x 3.028 -2.938 0.000 y -2.938 -2.541 0.000 z 0.000 0.000 -0.487

Polar 3z2-r2 -0.973 x2-y2 3.713 xy -2.938 xz 0.000 yz 0.000

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

	x	y	z
x	4.037	-0.526	0.000
y	-0.526	2.875	0.000
z	0.000	0.000	3.055

<r²> (average value of r²) Ų

<r2>	50.684
(<r2>)1/2	7.119

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-153.339439
Energy at 298.15K	-153.344030
HF Energy	-153.339439
Nuclear repulsion energy	74.342557

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 HSEh1PBE/3-21G*

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	3548	3406	0.76
2	A	3319	3186	3.77
3	A	3197	3069	4.34
4	A	2965	2846	62.59
5	A	2914	2797	63.07
6	A	1561	1498	4.46
7	A	1476	1417	5.50
8	A	1455	1396	0.14
9	A	1285	1234	56.58
10	A	1224	1175	2.26
11	A	1101	1057	18.46
12	A	1057	1015	38.76
13	A	979	939	5.71
14	A	876	841	18.79
15	A	428	410	28.72
16	A	395	379	74.71
17	A	292	280	103.03
18	A	125	120	28.05

Unscaled Zero Point Vibrational Energy (zpe) 14098.1 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 13532.8 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 HSEh1PBE/3-21G*

A	B	C
1.28714	0.33470	0.28046

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.119	-0.378	-0.056
C2	0.003	0.536	0.032
C3	1.245	-0.269	-0.015
H4	-1.948	0.131	0.105
H5	-0.015	1.124	0.975
H6	0.022	1.280	-0.786
H7	2.199	0.202	-0.219
H8	1.203	-1.312	0.273

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4494	2.3667	0.9865	2.1297	2.1403	3.3717	2.5240
C2	1.4494		1.4810	1.9941	1.1111	1.1061	2.2350	2.2159
C3	2.3667	1.4810		3.2206	2.1238	2.1194	1.0831	1.0820
H4	0.9865	1.9941	3.2206		2.3404	2.4483	4.1602	3.4697
H5	2.1297	1.1111	2.1238	2.3404		1.7676	2.6787	2.8124
H6	2.1403	1.1061	2.1194	2.4483	1.7676		2.4947	3.0385
H7	3.3717	2.2350	1.0831	4.1602	2.6787	2.4947		1.8774
H8	2.5240	2.2159	1.0820	3.4697	2.8124	3.0385	1.8774

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	107.731		O1	C2	H5	111.883
O1	C2	H6	113.079		C2	O1	H4	108.399
C2	C3	H7	120.510		C2	C3	H8	118.842
C3	C2	H5	109.203		C3	C2	H6	109.155
H5	C2	H6	105.727		H7	C3	H8	120.245

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.569
2	C	-0.237
3	C	-0.390
4	H	0.348
5	H	0.205
6	H	0.206
7	H	0.203
8	H	0.234

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

	x	y	z	Total
	-0.306	1.837	0.358	1.897
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -15.451 -1.975 -0.384 y -1.975 -18.859 -0.358 z -0.384 -0.358 -20.212

Traceless   x y z x 4.085 -1.975 -0.384 y -1.975 -1.027 -0.358 z -0.384 -0.358 -3.057

Polar 3z2-r2 -6.115 x2-y2 3.408 xy -1.975 xz -0.384 yz -0.358

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

	x	y	z
x	4.195	-0.182	-0.151
y	-0.182	3.470	-0.095
z	-0.151	-0.095	2.247

<r²> (average value of r²) Ų

<r2>	50.448
(<r2>)1/2	7.103