CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	²A

State

Conformation

minimum conformation

conformer description

state description

yes

²A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-154.436411
Energy at 298.15K	-154.440989
HF Energy	-154.436411
Nuclear repulsion energy	74.998309

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3827	3703	30.82
2	A	3265	3159	4.11
3	A	3157	3054	4.49
4	A	2941	2846	51.43
5	A	2888	2794	53.75
6	A	1488	1439	7.44
7	A	1458	1411	5.16
8	A	1419	1373	1.90
9	A	1264	1223	51.74
10	A	1218	1178	5.96
11	A	1103	1068	53.81
12	A	1058	1024	27.18
13	A	954	923	9.34
14	A	867	838	21.35
15	A	465	450	40.13
16	A	417	404	24.44
17	A	260	252	84.37
18	A	105	102	23.86

Unscaled Zero Point Vibrational Energy (zpe) 14076.6 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 13619.1 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
1.35110	0.33383	0.28285

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.115	-0.374	-0.050
C2	-0.009	0.516	0.038
C3	1.254	-0.255	-0.027
H4	-1.935	0.115	0.053
H5	-0.047	1.082	0.984
H6	-0.029	1.262	-0.769
H7	2.191	0.252	-0.209
H8	1.261	-1.292	0.276

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4222	2.3721	0.9602	2.0807	2.0905	3.3679	2.5672
C2	1.4222		1.4814	1.9678	1.1034	1.0989	2.2292	2.2219
C3	2.3721	1.4814		3.2117	2.1224	2.1210	1.0802	1.0801
H4	0.9602	1.9678	3.2117		2.3170	2.3716	4.1365	3.4984
H5	2.0807	1.1034	2.1224	2.3170		1.7629	2.6685	2.8014
H6	2.0905	1.0989	2.1210	2.3716	1.7629		2.5026	3.0455
H7	3.3679	2.2292	1.0802	4.1365	2.6685	2.5026		1.8661
H8	2.5672	2.2219	1.0801	3.4984	2.8014	3.0455	1.8661

picture of 2-hydroxy ethyl radical state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.543	O1	C2	H5	110.306
O1	C2	H6	111.382	C2	O1	H4	109.853
C2	C3	H7	120.161	C2	C3	H8	119.496
C3	C2	H5	109.525	C3	C2	H6	109.680
H5	C2	H6	106.349	H7	C3	H8	119.498

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.448
2	C	0.101
3	C	-0.851
4	H	0.115
5	H	0.221
6	H	0.204
7	H	0.299
8	H	0.359

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

	x	y	z	Total
	-0.218	1.703	0.345	1.751
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.752	-1.870	-0.560
y	-1.870	-19.674	-0.360
z	-0.560	-0.360	-20.825

Traceless
	x	y	z
x	3.497	-1.870	-0.560
y	-1.870	-0.885	-0.360
z	-0.560	-0.360	-2.612

Polar
3z²-r²	-5.224
x²-y²	2.922
xy	-1.870
xz	-0.560
yz	-0.360

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.683	-0.206	-0.072
y	-0.206	4.940	0.039
z	-0.072	0.039	4.430

<r²> (average value of r²) Å²

<r²>	50.686
(<r²>)^1/2	7.119

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CH2OH (2-hydroxy ethyl radical)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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