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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-30.216870
Energy at 298.15K
HF Energy	-30.216870
Nuclear repulsion energy	43.446413

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 B3LYP/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'	3747	3633	2.29
2	A'	3121	3025	15.03
3	A'	2976	2885	83.15
4	A'	1525	1479	0.48
5	A'	1479	1434	4.45
6	A'	1426	1382	6.77
7	A'	1228	1191	69.27
8	A'	1028	997	70.22
9	A'	962	933	56.23
10	A'	621	602	22.71
11	A'	373	361	32.37
12	A"	3231	3132	24.09
13	A"	3013	2921	74.74
14	A"	1281	1242	0.21
15	A"	1160	1125	0.91
16	A"	803	778	0.44
17	A"	241	234	135.22
18	A"	144i	140i	1.18

Unscaled Zero Point Vibrational Energy (zpe) 14034.8 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 13605.3 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 B3LYP/CEP-121G*

A	B	C
1.23928	0.32055	0.28348

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.125	-0.381	0.000
C2	0.000	0.544	0.000
C3	1.276	-0.247	0.000
H4	-1.934	0.158	0.000
H5	-0.042	1.188	0.893
H6	-0.042	1.188	-0.893
H7	1.681	-0.635	-0.933
H8	1.681	-0.635	0.933

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4562	2.4050	0.9720	2.1054	2.1054	2.9684	2.9684
C2	1.4562		1.5010	1.9720	1.1025	1.1025	2.2553	2.2553
C3	2.4050	1.5010		3.2355	2.1439	2.1439	1.0886	1.0886
H4	0.9720	1.9720	3.2355		2.3318	2.3318	3.8171	3.8171
H5	2.1054	1.1025	2.1439	2.3318		1.7867	3.1034	2.5095
H6	2.1054	1.1025	2.1439	2.3318	1.7867		2.5095	3.1034
H7	2.9684	2.2553	1.0886	3.8171	3.1034	2.5095		1.8657
H8	2.9684	2.2553	1.0886	3.8171	2.5095	3.1034	1.8657

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	108.820		O1	C2	H5	109.973
O1	C2	H6	109.973		C2	O1	H4	106.910
C2	C3	H7	120.282		C2	C3	H8	120.282
C3	C2	H5	109.914		C3	C2	H6	109.914
H5	C2	H6	108.240		H7	C3	H8	117.939

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.550
2	C	-0.081
3	C	-0.361
4	H	0.391
5	H	0.133
6	H	0.133
7	H	0.168
8	H	0.168

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

	x	y	z	Total
	-0.185	1.622	0.000	1.632
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.908 -3.065 0.000 y -3.065 -20.375 0.000 z 0.000 0.000 -18.974

Traceless   x y z x 2.767 -3.065 0.000 y -3.065 -2.434 0.000 z 0.000 0.000 -0.333

Polar 3z2-r2 -0.665 x2-y2 3.467 xy -3.065 xz 0.000 yz 0.000

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

	x	y	z
x	4.928	-0.449	0.000
y	-0.449	3.763	0.000
z	0.000	0.000	3.792

<r²> (average value of r²) Ų

<r2>	44.508
(<r2>)1/2	6.671

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-30.217891
Energy at 298.15K	-30.222526
HF Energy	-30.217891
Nuclear repulsion energy	43.610521

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 B3LYP/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	3781	3665	8.39
2	A	3246	3147	15.46
3	A	3131	3036	10.10
4	A	2957	2867	82.38
5	A	2887	2798	88.52
6	A	1506	1460	4.93
7	A	1464	1419	6.75
8	A	1415	1371	2.46
9	A	1272	1233	71.33
10	A	1213	1176	12.89
11	A	1098	1065	23.95
12	A	1061	1029	57.73
13	A	951	922	11.16
14	A	849	823	16.38
15	A	458	444	35.67
16	A	394	382	36.28
17	A	274	266	112.20
18	A	159	154	18.96

Unscaled Zero Point Vibrational Energy (zpe) 14058.2 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 13628.0 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 B3LYP/CEP-121G*

A	B	C
1.31342	0.32722	0.27825

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.122	-0.382	-0.058
C2	-0.010	0.525	0.035
C3	1.265	-0.256	-0.018
H4	-1.932	0.122	0.108
H5	-0.065	1.105	0.983
H6	-0.031	1.271	-0.783
H7	2.208	0.245	-0.223
H8	1.268	-1.302	0.281

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4383	2.3900	0.9692	2.1006	2.1090	3.3923	2.5825
C2	1.4383		1.4961	1.9654	1.1119	1.1071	2.2504	2.2430
C3	2.3900	1.4961		3.2216	2.1495	2.1439	1.0879	1.0873
H4	0.9692	1.9654	3.2216		2.2842	2.3932	4.1552	3.5067
H5	2.1006	1.1119	2.1495	2.2842		1.7737	2.7125	2.8387
H6	2.1090	1.1071	2.1439	2.3932	1.7737		2.5255	3.0720
H7	3.3923	2.2504	1.0879	4.1552	2.7125	2.5255		1.8793
H8	2.5825	2.2430	1.0873	3.5067	2.8387	3.0720	1.8793

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	109.054		O1	C2	H5	110.257
O1	C2	H6	111.234		C2	O1	H4	107.855
C2	C3	H7	120.300		C2	C3	H8	119.666
C3	C2	H5	110.149		C3	C2	H6	109.989
H5	C2	H6	106.132		H7	C3	H8	119.519

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.554
2	C	-0.068
3	C	-0.383
4	H	0.396
5	H	0.136
6	H	0.139
7	H	0.160
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
	-0.251	1.802	0.557	1.903
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.084 -1.947 -0.803 y -1.947 -19.541 -0.566 z -0.803 -0.566 -20.503

Traceless   x y z x 3.938 -1.947 -0.803 y -1.947 -1.247 -0.566 z -0.803 -0.566 -2.691

Polar 3z2-r2 -5.381 x2-y2 3.457 xy -1.947 xz -0.803 yz -0.566

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

	x	y	z
x	4.918	-0.239	-0.176
y	-0.239	4.168	-0.104
z	-0.176	-0.104	3.290

<r²> (average value of r²) Ų

<r2>	44.469
(<r2>)1/2	6.668