CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C1	²A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at ROHF/aug-cc-pVTZ

	hartrees
Energy at 0K	-153.511735
Energy at 298.15K	-153.516440
HF Energy	-153.511735
Nuclear repulsion energy	75.364352

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 ROHF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4157	4157	49.89
2	A'	3270	3270	10.87
3	A'	3144	3144	69.20
4	A'	1647	1647	0.54
5	A'	1599	1599	7.67
6	A'	1547	1547	7.28
7	A'	1321	1321	83.90
8	A'	1153	1153	130.59
9	A'	1057	1057	2.93
10	A'	638	638	12.70
11	A'	400	400	35.19
12	A"	3373	3373	17.00
13	A"	3171	3171	57.15
14	A"	1403	1403	1.30
15	A"	1268	1268	1.23
16	A"	860	860	0.51
17	A"	275	275	132.24
18	A"	69	69	0.08

Unscaled Zero Point Vibrational Energy (zpe) 15175.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15175.6 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 ROHF/aug-cc-pVTZ

A	B	C
1.29133	0.33105	0.29338

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

Geometric Data calculated at ROHF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.107	-0.342	0.000
C2	0.000	0.533	0.000
C3	1.259	-0.268	0.000
H4	-1.907	0.152	0.000
H5	-0.032	1.171	0.878
H6	-0.032	1.171	-0.878
H7	1.637	-0.672	-0.919
H8	1.637	-0.672	0.919

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4112	2.3671	0.9403	2.0534	2.0534	2.9128	2.9128
C2	1.4112		1.4918	1.9447	1.0858	1.0858	2.2306	2.2306
C3	2.3671	1.4918		3.1936	2.1228	2.1228	1.0731	1.0731
H4	0.9403	1.9447	3.1936		2.3076	2.3076	3.7529	3.7529
H5	2.0534	1.0858	2.1228	2.3076		1.7558	3.0676	2.4863
H6	2.0534	1.0858	2.1228	2.3076	1.7558		2.4863	3.0676
H7	2.9128	2.2306	1.0731	3.7529	3.0676	2.4863		1.8388
H8	2.9128	2.2306	1.0731	3.7529	2.4863	3.0676	1.8388

picture of 2-hydroxy ethyl radical state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.228	O1	C2	H5	109.961
O1	C2	H6	109.961	C2	O1	H4	109.970
C2	C3	H7	119.961	C2	C3	H8	119.961
C3	C2	H5	109.885	C3	C2	H6	109.885
H5	C2	H6	107.907	H7	C3	H8	117.917

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.510
2	C	0.070
3	C	-1.027
4	H	0.137
5	H	0.256
6	H	0.256
7	H	0.409
8	H	0.409

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

	x	y	z	Total
	-0.215	1.547	0.000	1.562
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.276	-2.971	0.000
y	-2.971	-20.178	0.000
z	0.000	0.000	-18.908

Traceless
	x	y	z
x	2.267	-2.971	0.000
y	-2.971	-2.087	0.000
z	0.000	0.000	-0.180

Polar
3z²-r²	-0.361
x²-y²	2.902
xy	-2.971
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	50.016
(<r²>)^1/2	7.072

Conformer 2 (C1)

Jump to S1C1

Energy calculated at ROHF/aug-cc-pVTZ

	hartrees
Energy at 0K	-153.512710
Energy at 298.15K	-153.517506
HF Energy	-153.512710
Nuclear repulsion energy	75.583842

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 ROHF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4172	4172	58.97
2	A	3388	3388	10.33
3	A	3279	3279	8.61
4	A	3130	3130	64.56
5	A	3081	3081	73.63
6	A	1632	1632	3.10
7	A	1593	1593	11.00
8	A	1542	1542	2.14
9	A	1374	1374	58.00
10	A	1344	1344	39.06
11	A	1209	1209	42.90
12	A	1141	1141	46.81
13	A	1042	1042	4.84
14	A	938	938	15.05
15	A	481	481	17.58
16	A	418	418	41.54
17	A	280	280	111.49
18	A	162	162	15.49

Unscaled Zero Point Vibrational Energy (zpe) 15102.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15102.1 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 ROHF/aug-cc-pVTZ

A	B	C
1.36941	0.33740	0.28655

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

Geometric Data calculated at ROHF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.096	-0.378	-0.056
C2	-0.019	0.520	0.037
C3	1.250	-0.248	-0.021
H4	-1.900	0.084	0.094
H5	-0.090	1.082	0.969
H6	-0.064	1.242	-0.774
H7	2.175	0.258	-0.213
H8	1.264	-1.276	0.278

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4052	2.3506	0.9385	2.0474	2.0508	3.3361	2.5479
C2	1.4052		1.4851	1.9313	1.0905	1.0868	2.2238	2.2208
C3	2.3506	1.4851		3.1697	2.1322	2.1252	1.0713	1.0706
H4	0.9385	1.9313	3.1697		2.2439	2.3379	4.0899	3.4489
H5	2.0474	1.0905	2.1322	2.2439		1.7504	2.6843	2.8056
H6	2.0508	1.0868	2.1252	2.3379	1.7504		2.5093	3.0355
H7	3.3361	2.2238	1.0713	4.0899	2.6843	2.5093		1.8502
H8	2.5479	2.2208	1.0706	3.4489	2.8056	3.0355	1.8502

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	108.798	O1	C2	H5	109.599
O1	C2	H6	110.114	C2	O1	H4	109.359
C2	C3	H7	120.016	C2	C3	H8	119.799
C3	C2	H5	110.820	C3	C2	H6	110.485
H5	C2	H6	107.013	H7	C3	H8	119.496

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.509
2	C	0.003
3	C	-1.061
4	H	0.134
5	H	0.301
6	H	0.272
7	H	0.412
8	H	0.448

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

	x	y	z	Total
	-0.210	1.741	0.411	1.801
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.227	-1.870	-0.299
y	-1.870	-19.540	-0.485
z	-0.299	-0.485	-20.397

Traceless
	x	y	z
x	3.742	-1.870	-0.299
y	-1.870	-1.228	-0.485
z	-0.299	-0.485	-2.514

Polar
3z²-r²	-5.028
x²-y²	3.313
xy	-1.870
xz	-0.299
yz	-0.485

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	49.999
(<r²>)^1/2	7.071

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

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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: ROHF/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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